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ASINEX-ZINC00417896

 MMsINC code: MMs00132203
Type: Neutral
Formula: C19H21ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC(=C2)C)c1NC1CCCC1
InChI:   InChI=1/C19H20ClN3/c1-13-10-11-23-17(12-13)22-18(14-6-8-15(20)9-7-14)19(23)21-16-4-2-3-5-16/h6-12,16,21H,2-5H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.851 g/mol  logS: -5.11484  SlogP: 4.8647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859608  Sterimol/B1: 2.76535  Sterimol/B2: 3.19038  Sterimol/B3: 3.65781
  Sterimol/B4: 9.30221  Sterimol/L: 15.8518 
 
 Surface and Volume Properties
  Accessible surface: 589.708  Positive charged surface: 370.085  Negative charged surface: 219.624  Volume: 322.625
  Hydrophobic surface: 532.504  Hydrophilic surface: 57.204
 
 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


MMs00132204
ASINEX-ZINC00417896