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CHEMBRIDGE-ZINC02494846

 MMsINC code: MMs00711319
Type: Tautomer
Formula: C15H27ClN2+2
SMILES:   Clc1ccccc1C[NH+](CC[NH+](CC)CC)CC
InChI:   InChI=1/C15H25ClN2/c1-4-17(5-2)11-12-18(6-3)13-14-9-7-8-10-15(14)16/h7-10H,4-6,11-13H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.848 g/mol  logS: -2.82136  SlogP: 0.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178613  Sterimol/B1: 2.46672  Sterimol/B2: 3.24693  Sterimol/B3: 5.54327
  Sterimol/B4: 6.05835  Sterimol/L: 14.9091 
 
 Surface and Volume Properties
  Accessible surface: 549.912  Positive charged surface: 375.136  Negative charged surface: 174.776  Volume: 300.375
  Hydrophobic surface: 459.102  Hydrophilic surface: 90.81
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00711318
CHEMBRIDGE-ZINC02494846