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ASINEX-ZINC00319460

 MMsINC code: MMs00117907
Type: Neutral
Formula: C19H21ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC=C2)c1NC1CCCCC1
InChI:   InChI=1/C19H20ClN3/c20-15-11-9-14(10-12-15)18-19(21-16-6-2-1-3-7-16)23-13-5-4-8-17(23)22-18/h4-5,8-13,16,21H,1-3,6-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.851 g/mol  logS: -5.29966  SlogP: 4.8647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123155  Sterimol/B1: 2.56157  Sterimol/B2: 3.49315  Sterimol/B3: 3.71565
  Sterimol/B4: 10.9539  Sterimol/L: 14.3935 
 
 Surface and Volume Properties
  Accessible surface: 586.487  Positive charged surface: 369.054  Negative charged surface: 217.433  Volume: 321.875
  Hydrophobic surface: 532.67  Hydrophilic surface: 53.817
 
 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


MMs00117908
ASINEX-ZINC00319460