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NIH-ZINC04040736

 MMsINC code: MMs02528679
Type: Ionized
Formula: C26H29N2O5+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2ccccc2)C(=O)C1=O)c1cc(OCC=C)ccc
1
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/p+1/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.527 g/mol  logS: -4.47253  SlogP: 1.2135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145902  Sterimol/B1: 2.097  Sterimol/B2: 3.08212  Sterimol/B3: 6.75303
  Sterimol/B4: 12.9389  Sterimol/L: 17.7819 
 
 Surface and Volume Properties
  Accessible surface: 777.994  Positive charged surface: 494.27  Negative charged surface: 283.724  Volume: 443
  Hydrophobic surface: 579.916  Hydrophilic surface: 198.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02528675
NIH-ZINC04040736