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IBS-ZINC04901570

 MMsINC code: MMs01906803
Type: Neutral
Formula: C20H23ClN3+
SMILES:   Clc1ccc(cc1)CNc1cc2[nH+]cn(c2cc1)C1CCCCC1
InChI:   InChI=1/C20H22ClN3/c21-16-8-6-15(7-9-16)13-22-17-10-11-20-19(12-17)23-14-24(20)18-4-2-1-3-5-18/h6-12,14,18,22H,1-5,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.878 g/mol  logS: -5.44399  SlogP: 5.588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507141  Sterimol/B1: 2.43628  Sterimol/B2: 2.93296  Sterimol/B3: 4.85385
  Sterimol/B4: 5.29572  Sterimol/L: 20.6488 
 
 Surface and Volume Properties
  Accessible surface: 626.234  Positive charged surface: 407.509  Negative charged surface: 218.725  Volume: 344.375
  Hydrophobic surface: 550.756  Hydrophilic surface: 75.478
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01906804
IBS-ZINC04901570