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COMGENEX-ZINC04751921

 MMsINC code: MMs01156870
Type: Neutral
Formula: C25H24N2O3
SMILES:   O1CC(=O)N(c2cc(ccc12)C)Cc1ccc(cc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H24N2O3/c1-17-8-13-23-22(14-17)27(24(28)16-30-23)15-19-9-11-21(12-10-19)25(29)26-18(2)20-6-4-3-5-7-20/h3-14,18H,15-16H2,1-2H3,(H,26,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -6.16326  SlogP: 4.77352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957222  Sterimol/B1: 2.33343  Sterimol/B2: 2.45307  Sterimol/B3: 5.93961
  Sterimol/B4: 8.92832  Sterimol/L: 16.5389 
 
 Surface and Volume Properties
  Accessible surface: 686.359  Positive charged surface: 404.626  Negative charged surface: 281.733  Volume: 399
  Hydrophobic surface: 584.67  Hydrophilic surface: 101.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.