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ASINEX-ZINC00034287

 MMsINC code: MMs00060877
Type: Neutral
Formula: C19H19N3O
SMILES:   O=C1CC(Cc2n(nc(c12)C)-c1nc2c(cc1)cccc2)(C)C
InChI:   InChI=1/C19H19N3O/c1-12-18-15(10-19(2,3)11-16(18)23)22(21-12)17-9-8-13-6-4-5-7-14(13)20-17/h4-9H,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.381 g/mol  logS: -4.50781  SlogP: 3.88399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574636  Sterimol/B1: 2.45038  Sterimol/B2: 2.95051  Sterimol/B3: 3.77532
  Sterimol/B4: 8.69462  Sterimol/L: 14.7079 
 
 Surface and Volume Properties
  Accessible surface: 538.717  Positive charged surface: 318.417  Negative charged surface: 214.846  Volume: 304.25
  Hydrophobic surface: 437.807  Hydrophilic surface: 100.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.