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PUBCHEM-ZINC00279852

 MMsINC code: MMs02649831
Type: Ionized
Formula: C14H25ClN2+2
SMILES:   Clc1cc(ccc1)C[NH+](CC[NH+](CC)CC)C
InChI:   InChI=1/C14H23ClN2/c1-4-17(5-2)10-9-16(3)12-13-7-6-8-14(15)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.821 g/mol  logS: -2.49415  SlogP: 0.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751768  Sterimol/B1: 2.21602  Sterimol/B2: 3.64315  Sterimol/B3: 3.68357
  Sterimol/B4: 6.40375  Sterimol/L: 15.8495 
 
 Surface and Volume Properties
  Accessible surface: 543.058  Positive charged surface: 371.828  Negative charged surface: 171.23  Volume: 284.125
  Hydrophobic surface: 452.785  Hydrophilic surface: 90.273
 
 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:


MMs02649830
PUBCHEM-ZINC00279852