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PUBCHEM-ZINC02573312

 MMsINC code: MMs02903320
Type: Ionized
Formula: C14H16ClN2+
SMILES:   Clc1ccc(cc1)CC[NH2+]Cc1cccnc1
InChI:   InChI=1/C14H15ClN2/c15-14-5-3-12(4-6-14)7-9-17-11-13-2-1-8-16-10-13/h1-6,8,10,17H,7,9,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.749 g/mol  logS: -2.40651  SlogP: 2.30747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373252  Sterimol/B1: 2.6727  Sterimol/B2: 2.86143  Sterimol/B3: 3.41317
  Sterimol/B4: 4.81028  Sterimol/L: 17.6273 
 
 Surface and Volume Properties
  Accessible surface: 496.606  Positive charged surface: 310.465  Negative charged surface: 186.141  Volume: 252
  Hydrophobic surface: 448.281  Hydrophilic surface: 48.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02903319
PUBCHEM-ZINC02573312