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ASINEX-ZINC00417885

 MMsINC code: MMs00132191
Type: Neutral
Formula: C19H21ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(c1NC1CCCC1)C(=CC=C2)C
InChI:   InChI=1/C19H20ClN3/c1-13-5-4-8-17-22-18(14-9-11-15(20)12-10-14)19(23(13)17)21-16-6-2-3-7-16/h4-5,8-12,16,21H,2-3,6-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.851 g/mol  logS: -5.0906  SlogP: 4.8647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147206  Sterimol/B1: 3.45129  Sterimol/B2: 3.83967  Sterimol/B3: 4.96903
  Sterimol/B4: 6.8729  Sterimol/L: 14.8771 
 
 Surface and Volume Properties
  Accessible surface: 558.761  Positive charged surface: 338.526  Negative charged surface: 220.235  Volume: 322.625
  Hydrophobic surface: 513.098  Hydrophilic surface: 45.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00132192
ASINEX-ZINC00417885