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NIH-ZINC04041648

 MMsINC code: MMs02529002
Type: Tautomer
Formula: C26H30N2O5
SMILES:   O1CCN(CC1)CCN1C(\C(=C(/O)\c2ccc(OCCC)cc2)\C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C26H30N2O5/c1-2-16-33-21-10-8-20(9-11-21)24(29)22-23(19-6-4-3-5-7-19)28(26(31)25(22)30)13-12-27-14-17-32-18-15-27/h3-11,23,29H,2,12-18H2,1H3/b24-22-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.535 g/mol  logS: -4.63133  SlogP: 3.3248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112438  Sterimol/B1: 3.27449  Sterimol/B2: 4.3699  Sterimol/B3: 5.44293
  Sterimol/B4: 8.45792  Sterimol/L: 19.563 
 
 Surface and Volume Properties
  Accessible surface: 737.319  Positive charged surface: 516.436  Negative charged surface: 220.882  Volume: 440
  Hydrophobic surface: 584.325  Hydrophilic surface: 152.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02529000
NIH-ZINC04041648