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CHEMBRIDGE-ZINC00501962

MMsINC code: MMs00630417

Type: Neutral
Formula: C18H19N3O
SMILES:   O=C(Nc1nc(cc(-c2ccccc2)c1C#N)CC(C)C)C
InChI:   InChI=1/C18H19N3O/c1-12(2)9-15-10-16(14-7-5-4-6-8-14)17(11-19)18(21-15)20-13(3)22/h4-8,10,12H,9H2,1-3H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -4.97036  SlogP: 3.77715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756502  Sterimol/B1: 2.46138  Sterimol/B2: 3.06362  Sterimol/B3: 4.01641
  Sterimol/B4: 9.42353  Sterimol/L: 14.3394 
 
 Surface and Volume Properties
  Accessible surface: 557.33  Positive charged surface: 339.127  Negative charged surface: 214.686  Volume: 301.5
  Hydrophobic surface: 412.469  Hydrophilic surface: 144.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.