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ASINEX-ZINC04473535

 MMsINC code: MMs00339335
Type: Neutral
Formula: C19H18N3+
SMILES:   [nH+]1c2c([nH]c1/C(=C/c1ccc(cc1)CC)/C#N)cc(cc2)C
InChI:   InChI=1/C19H17N3/c1-3-14-5-7-15(8-6-14)11-16(12-20)19-21-17-9-4-13(2)10-18(17)22-19/h4-11H,3H2,1-2H3,(H,21,22)/p+1/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.374 g/mol  logS: -5.70931  SlogP: 3.91697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027977  Sterimol/B1: 3.22865  Sterimol/B2: 3.642  Sterimol/B3: 3.90583
  Sterimol/B4: 5.6948  Sterimol/L: 19.5063 
 
 Surface and Volume Properties
  Accessible surface: 577.515  Positive charged surface: 361.162  Negative charged surface: 216.353  Volume: 302.625
  Hydrophobic surface: 434.945  Hydrophilic surface: 142.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00339336
ASINEX-ZINC04473535