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ASINEX-ZINC03945099

 MMsINC code: MMs00294622
Type: Neutral
Formula: C19H18N3+
SMILES:   [nH+]1c2c(n(C)c1/C(=C/c1ccc(cc1)CC)/C#N)cccc2
InChI:   InChI=1/C19H17N3/c1-3-14-8-10-15(11-9-14)12-16(13-20)19-21-17-6-4-5-7-18(17)22(19)2/h4-12H,3H2,1-2H3/p+1/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.374 g/mol  logS: -5.1294  SlogP: 3.97815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270514  Sterimol/B1: 2.36274  Sterimol/B2: 4.20601  Sterimol/B3: 4.77785
  Sterimol/B4: 5.05609  Sterimol/L: 18.3927 
 
 Surface and Volume Properties
  Accessible surface: 563.45  Positive charged surface: 362.518  Negative charged surface: 200.932  Volume: 304.5
  Hydrophobic surface: 431.078  Hydrophilic surface: 132.372
 
 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


MMs00294623
ASINEX-ZINC03945099