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PUBCHEM-ZINC06025340

MMsINC code: MMs03500356

Type: Neutral
Formula: C19H17N3O
SMILES:   O(C)c1ccc(cc1C)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C19H17N3O/c1-12-4-6-16-17(8-12)22-19(21-16)15(11-20)10-14-5-7-18(23-3)13(2)9-14/h4-10H,1-3H3,(H,21,22)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.365 g/mol  logS: -4.95541  SlogP: 4.25252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181013  Sterimol/B1: 3.1105  Sterimol/B2: 3.11608  Sterimol/B3: 3.91523
  Sterimol/B4: 4.9711  Sterimol/L: 18.9184 
 
 Surface and Volume Properties
  Accessible surface: 584.762  Positive charged surface: 367.62  Negative charged surface: 217.141  Volume: 305.125
  Hydrophobic surface: 490.645  Hydrophilic surface: 94.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.