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COMGENEX-ZINC04573235

 MMsINC code: MMs01148133
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CC)c1ccc(NC(=O)N(Cc2n(ccc2)Cc2cc(ccc2)C)CC=C)cc1
InChI:   InChI=1/C25H29N3O2/c1-4-15-28(25(29)26-22-11-13-24(14-12-22)30-5-2)19-23-10-7-16-27(23)18-21-9-6-8-20(3)17-21/h4,6-14,16-17H,1,5,15,18-19H2,2-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -4.69589  SlogP: 5.99642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121839  Sterimol/B1: 2.59504  Sterimol/B2: 4.71646  Sterimol/B3: 6.01894
  Sterimol/B4: 8.27547  Sterimol/L: 19.6912 
 
 Surface and Volume Properties
  Accessible surface: 735.475  Positive charged surface: 446.991  Negative charged surface: 288.484  Volume: 420.375
  Hydrophobic surface: 599.248  Hydrophilic surface: 136.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.