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PUBCHEM-ZINC05162976

 MMsINC code: MMs03218521
Type: Ionized
Formula: C14H16ClN2+
SMILES:   Clc1ccc(cc1)C(CC[NH3+])c1ncccc1
InChI:   InChI=1/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.749 g/mol  logS: -2.56018  SlogP: 2.4989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184067  Sterimol/B1: 2.38575  Sterimol/B2: 2.85586  Sterimol/B3: 4.84914
  Sterimol/B4: 7.88678  Sterimol/L: 13.1264 
 
 Surface and Volume Properties
  Accessible surface: 483.008  Positive charged surface: 301.792  Negative charged surface: 181.216  Volume: 249.5
  Hydrophobic surface: 397.542  Hydrophilic surface: 85.466
 
 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:


MMs03218520
PUBCHEM-ZINC05162976