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COMGENEX-ZINC06834440

 MMsINC code: MMs01213541
Type: Neutral
Formula: C20H25N3O4
SMILES:   O=C1NC(C(C(OC)=O)=C(N1CCC)C)c1cc(NC(=O)C2CC2)ccc1
InChI:   InChI=1/C20H25N3O4/c1-4-10-23-12(2)16(19(25)27-3)17(22-20(23)26)14-6-5-7-15(11-14)21-18(24)13-8-9-13/h5-7,11,13,17H,4,8-10H2,1-3H3,(H,21,24)(H,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.4515  SlogP: 3.0539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729355  Sterimol/B1: 2.45213  Sterimol/B2: 3.5244  Sterimol/B3: 5.28811
  Sterimol/B4: 6.68298  Sterimol/L: 18.2941 
 
 Surface and Volume Properties
  Accessible surface: 632.372  Positive charged surface: 432.916  Negative charged surface: 199.456  Volume: 357.75
  Hydrophobic surface: 450.999  Hydrophilic surface: 181.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.