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COMGENEX-ZINC06771424

 MMsINC code: MMs01204386
Type: Neutral
Formula: C19H25N3O3
SMILES:   O1CCN(CC1)C(=O)c1c(n(nc1CC)-c1ccc(OC)cc1)CC
InChI:   InChI=1/C19H25N3O3/c1-4-16-18(19(23)21-10-12-25-13-11-21)17(5-2)22(20-16)14-6-8-15(24-3)9-7-14/h6-9H,4-5,10-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -2.95111  SlogP: 2.47804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133339  Sterimol/B1: 2.3978  Sterimol/B2: 3.20275  Sterimol/B3: 5.71896
  Sterimol/B4: 7.88069  Sterimol/L: 16.157 
 
 Surface and Volume Properties
  Accessible surface: 596.306  Positive charged surface: 441.258  Negative charged surface: 155.049  Volume: 341.625
  Hydrophobic surface: 496.599  Hydrophilic surface: 99.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.