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COMGENEX-ZINC06736003

 MMsINC code: MMs01198053
Type: Neutral
Formula: C25H26N2O3
SMILES:   o1cccc1CNC(=O)CC(c1cc(OC)ccc1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C25H26N2O3/c1-3-17-7-5-11-21-23(16-27-25(17)21)22(18-8-4-9-19(13-18)29-2)14-24(28)26-15-20-10-6-12-30-20/h4-13,16,22,27H,3,14-15H2,1-2H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.6523  SlogP: 5.43667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118472  Sterimol/B1: 3.48352  Sterimol/B2: 3.88967  Sterimol/B3: 6.13512
  Sterimol/B4: 10.9392  Sterimol/L: 17.8381 
 
 Surface and Volume Properties
  Accessible surface: 725.769  Positive charged surface: 457.564  Negative charged surface: 263.546  Volume: 404.625
  Hydrophobic surface: 607.228  Hydrophilic surface: 118.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.