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CHEMBRIDGE-ZINC02461752

 MMsINC code: MMs00709477
Type: Neutral
Formula: C23H28Cl2N5+
SMILES:   Clc1cc(Cl)ccc1\C=C/C(n1nnnc1C([NH+](C)C)c1ccccc1)C(C)(C)C
InChI:   InChI=1/C23H27Cl2N5/c1-23(2,3)20(14-12-16-11-13-18(24)15-19(16)25)30-22(26-27-28-30)21(29(4)5)17-9-7-6-8-10-17/h6-15,20-21H,1-5H3/p+1/b14-12-/t20-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=71.4113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.418 g/mol  logS: -5.35107  SlogP: 4.7054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.558151  Sterimol/B1: 3.89786  Sterimol/B2: 5.09841  Sterimol/B3: 5.69658
  Sterimol/B4: 8.35887  Sterimol/L: 12.8286 
 
 Surface and Volume Properties
  Accessible surface: 621.313  Positive charged surface: 352.676  Negative charged surface: 235.897  Volume: 434.5
  Hydrophobic surface: 523.028  Hydrophilic surface: 98.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00709479
CHEMBRIDGE-ZINC02461752


MMs00709480
CHEMBRIDGE-ZINC02461752


MMs00709478
CHEMBRIDGE-ZINC02461752