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COMGENEX-ZINC00319845

 MMsINC code: MMs01121664
Type: Neutral
Formula: C19H21ClN3+
SMILES:   Clc1cc(ccc1)-c1[nH+]c2n(C=CC=C2)c1NC1CCCCC1
InChI:   InChI=1/C19H20ClN3/c20-15-8-6-7-14(13-15)18-19(21-16-9-2-1-3-10-16)23-12-5-4-11-17(23)22-18/h4-8,11-13,16,21H,1-3,9-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6393 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: 0.128397  Sterimol/B1: 2.56337  Sterimol/B2: 3.5552  Sterimol/B3: 4.62331
  Sterimol/B4: 10.5362  Sterimol/L: 13.5649 
 
 Surface and Volume Properties
  Accessible surface: 582.219  Positive charged surface: 367.533  Negative charged surface: 214.686  Volume: 320.375
  Hydrophobic surface: 529.408  Hydrophilic surface: 52.811
 
 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


MMs01121665
COMGENEX-ZINC00319845