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ASINEX-ZINC00103226

 MMsINC code: MMs00075440
Type: Neutral
Formula: C17H19ClN3+
SMILES:   Clc1ccc(cc1)-c1c(CC)c([nH+]c(N)c1C#N)CCC
InChI:   InChI=1/C17H18ClN3/c1-3-5-15-13(4-2)16(14(10-19)17(20)21-15)11-6-8-12(18)9-7-11/h6-9H,3-5H2,1-2H3,(H2,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.813 g/mol  logS: -5.35216  SlogP: 3.78982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139882  Sterimol/B1: 3.39671  Sterimol/B2: 3.61046  Sterimol/B3: 4.41777
  Sterimol/B4: 7.19702  Sterimol/L: 15.4179 
 
 Surface and Volume Properties
  Accessible surface: 549.81  Positive charged surface: 327.721  Negative charged surface: 221.557  Volume: 301.125
  Hydrophobic surface: 367.869  Hydrophilic surface: 181.941
 
 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


MMs00075441
ASINEX-ZINC00103226