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COMGENEX-ZINC04882229

 MMsINC code: MMs01165971
Type: Neutral
Formula: C20H25N3O4
SMILES:   O=C1NC(C(C(OCC)=O)=C(N1CC)C)c1cc(NC(=O)C2CC2)ccc1
InChI:   InChI=1/C20H25N3O4/c1-4-23-12(3)16(19(25)27-5-2)17(22-20(23)26)14-7-6-8-15(11-14)21-18(24)13-9-10-13/h6-8,11,13,17H,4-5,9-10H2,1-3H3,(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)=69.6895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.57694  SlogP: 3.0539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761501  Sterimol/B1: 2.28311  Sterimol/B2: 3.61895  Sterimol/B3: 5.01225
  Sterimol/B4: 6.58322  Sterimol/L: 17.2422 
 
 Surface and Volume Properties
  Accessible surface: 610.847  Positive charged surface: 406.985  Negative charged surface: 203.862  Volume: 359.5
  Hydrophobic surface: 420.709  Hydrophilic surface: 190.138
 
 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.