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CHEMBLOCK-ZINC00079476

 MMsINC code: MMs00494521
Type: Neutral
Formula: C17H19ClN3+
SMILES:   Clc1ccccc1-c1c(C)c([nH+]c(N)c1C#N)CC(C)C
InChI:   InChI=1/C17H18ClN3/c1-10(2)8-15-11(3)16(13(9-19)17(20)21-15)12-6-4-5-7-14(12)18/h4-7,10H,8H2,1-3H3,(H2,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.813 g/mol  logS: -5.35216  SlogP: 3.78187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125083  Sterimol/B1: 2.05082  Sterimol/B2: 2.84548  Sterimol/B3: 5.44079
  Sterimol/B4: 7.51225  Sterimol/L: 14.6277 
 
 Surface and Volume Properties
  Accessible surface: 530.472  Positive charged surface: 316.558  Negative charged surface: 213.632  Volume: 300.25
  Hydrophobic surface: 358.366  Hydrophilic surface: 172.106
 
 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


MMs00494522
CHEMBLOCK-ZINC00079476