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IBS-ZINC06764637

 MMsINC code: MMs01972087
Type: Neutral
Formula: C20H24ClN6+
SMILES:   Clc1ccc(cc1)Cn1ncc2c1ncnc2N1CC[NH+](CC1)CC(C)=C
InChI:   InChI=1/C20H23ClN6/c1-15(2)12-25-7-9-26(10-8-25)19-18-11-24-27(20(18)23-14-22-19)13-16-3-5-17(21)6-4-16/h3-6,11,14H,1,7-10,12-13H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.907 g/mol  logS: -4.50535  SlogP: 2.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625204  Sterimol/B1: 3.678  Sterimol/B2: 3.72853  Sterimol/B3: 5.30154
  Sterimol/B4: 5.8486  Sterimol/L: 19.5418 
 
 Surface and Volume Properties
  Accessible surface: 657.638  Positive charged surface: 446.568  Negative charged surface: 206.382  Volume: 376.125
  Hydrophobic surface: 523.474  Hydrophilic surface: 134.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01972088
IBS-ZINC06764637