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NIH-ZINC04040736

 MMsINC code: MMs02528675
Type: Neutral
Formula: C26H28N2O5
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2ccccc2)C(=O)C1=O)c1cc(OCC=C)ccc1
InChI:   InChI=1/C26H28N2O5/c1-2-15-33-21-10-6-9-20(18-21)23-22(24(29)19-7-4-3-5-8-19)25(30)26(31)28(23)12-11-27-13-16-32-17-14-27/h2-10,18,22-23H,1,11-17H2/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.519 g/mol  logS: -4.49692  SlogP: 2.6306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151062  Sterimol/B1: 2.16493  Sterimol/B2: 2.94571  Sterimol/B3: 6.44703
  Sterimol/B4: 12.516  Sterimol/L: 17.5343 
 
 Surface and Volume Properties
  Accessible surface: 762.772  Positive charged surface: 478.862  Negative charged surface: 283.909  Volume: 435.125
  Hydrophobic surface: 584.459  Hydrophilic surface: 178.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02528680
NIH-ZINC04040736


MMs02528679
NIH-ZINC04040736


MMs02528681
NIH-ZINC04040736


MMs02528677
NIH-ZINC04040736


MMs02528682
NIH-ZINC04040736


MMs02528676
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MMs02528678
NIH-ZINC04040736