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PUBCHEM-ZINC01065981

MMsINC code: MMs02763360

Type: Neutral
Formula: C17H17N3O
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(=CC1=C(C#N)C#N)C
InChI:   InChI=1/C17H17N3O/c1-4-20(5-2)14-6-7-15-12(3)8-16(13(10-18)11-19)21-17(15)9-14/h6-9H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -4.63162  SlogP: 3.62977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541389  Sterimol/B1: 2.12259  Sterimol/B2: 3.452  Sterimol/B3: 4.43236
  Sterimol/B4: 7.65348  Sterimol/L: 15.0883 
 
 Surface and Volume Properties
  Accessible surface: 534.006  Positive charged surface: 320.182  Negative charged surface: 213.824  Volume: 287.875
  Hydrophobic surface: 326.501  Hydrophilic surface: 207.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.