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ENAMINE-ZINC05267019

 MMsINC code: MMs01605641
Type: Neutral
Formula: C22H21ClN3+
SMILES:   Clc1cc2[nH+]c(n(c2cc1)Cc1ccccc1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H20ClN3/c1-25(2)19-11-8-17(9-12-19)22-24-20-14-18(23)10-13-21(20)26(22)15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.884 g/mol  logS: -6.78946  SlogP: 5.1565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123534  Sterimol/B1: 2.36003  Sterimol/B2: 4.28747  Sterimol/B3: 5.04118
  Sterimol/B4: 6.87818  Sterimol/L: 16.9097 
 
 Surface and Volume Properties
  Accessible surface: 621.737  Positive charged surface: 401.028  Negative charged surface: 220.709  Volume: 362.75
  Hydrophobic surface: 577.894  Hydrophilic surface: 43.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01605642
ENAMINE-ZINC05267019