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PUBCHEM-ZINC05140937

 MMsINC code: MMs03212633
Type: Ionized
Formula: C15H18ClN2+
SMILES:   Clc1ccc(cc1)C(CC[NH2+]C)c1ncccc1
InChI:   InChI=1/C15H17ClN2/c1-17-11-9-14(15-4-2-3-10-18-15)12-5-7-13(16)8-6-12/h2-8,10,14,17H,9,11H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.776 g/mol  logS: -2.63576  SlogP: 2.4502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188808  Sterimol/B1: 2.89726  Sterimol/B2: 3.62679  Sterimol/B3: 3.77796
  Sterimol/B4: 9.10387  Sterimol/L: 13.3113 
 
 Surface and Volume Properties
  Accessible surface: 518.862  Positive charged surface: 339.264  Negative charged surface: 179.598  Volume: 267.5
  Hydrophobic surface: 447.437  Hydrophilic surface: 71.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03212632
PUBCHEM-ZINC05140937