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COMGENEX-ZINC06773186

 MMsINC code: MMs01205080
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(C)c1ccc(NC(=O)c2n(c3c(CCCC3)c2C)Cc2cc(ccc2)C)cc1
InChI:   InChI=1/C25H28N2O2/c1-17-7-6-8-19(15-17)16-27-23-10-5-4-9-22(23)18(2)24(27)25(28)26-20-11-13-21(29-3)14-12-20/h6-8,11-15H,4-5,9-10,16H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.3865  SlogP: 5.55928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083361  Sterimol/B1: 2.3948  Sterimol/B2: 2.82121  Sterimol/B3: 4.75505
  Sterimol/B4: 9.62889  Sterimol/L: 17.9467 
 
 Surface and Volume Properties
  Accessible surface: 650.607  Positive charged surface: 445.876  Negative charged surface: 204.73  Volume: 396
  Hydrophobic surface: 603.764  Hydrophilic surface: 46.843
 
 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.