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IBS-ZINC00521616

 MMsINC code: MMs01745103
Type: Neutral
Formula: C18H26ClN3+2
SMILES:   Clc1ccc(cc1)CN(CC[N+](CC)(C)C)c1[nH+]cccc1
InChI:   InChI=1/C18H25ClN3/c1-4-22(2,3)14-13-21(18-7-5-6-12-20-18)15-16-8-10-17(19)11-9-16/h5-12H,4,13-15H2,1-3H3/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.88 g/mol  logS: -2.93793  SlogP: 3.5234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126707  Sterimol/B1: 3.11188  Sterimol/B2: 4.6688  Sterimol/B3: 5.01803
  Sterimol/B4: 6.21257  Sterimol/L: 16.2338 
 
 Surface and Volume Properties
  Accessible surface: 600.353  Positive charged surface: 412.62  Negative charged surface: 187.734  Volume: 340.375
  Hydrophobic surface: 502.13  Hydrophilic surface: 98.223
 
 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


MMs01745104
IBS-ZINC00521616