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COMGENEX-ZINC06801424

 MMsINC code: MMs01210771
Type: Neutral
Formula: C18H23N3O2
SMILES:   o1nc(nc1C(NC(=O)C1CCC1)C(CC)C)-c1ccccc1
InChI:   InChI=1/C18H23N3O2/c1-3-12(2)15(19-17(22)14-10-7-11-14)18-20-16(21-23-18)13-8-5-4-6-9-13/h4-6,8-9,12,14-15H,3,7,10-11H2,1-2H3,(H,19,22)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -5.39991  SlogP: 3.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073094  Sterimol/B1: 2.18936  Sterimol/B2: 3.09404  Sterimol/B3: 4.40401
  Sterimol/B4: 8.47964  Sterimol/L: 17.6506 
 
 Surface and Volume Properties
  Accessible surface: 580.397  Positive charged surface: 247.978  Negative charged surface: 174.111  Volume: 314.125
  Hydrophobic surface: 476.494  Hydrophilic surface: 103.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.