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ASINEX-ZINC02482190

 MMsINC code: MMs00272832
Type: Tautomer
Formula: C14H16ClN2+
SMILES:   Clc1ccc(cc1)CC[NH2+]Cc1ccncc1
InChI:   InChI=1/C14H15ClN2/c15-14-3-1-12(2-4-14)5-10-17-11-13-6-8-16-9-7-13/h1-4,6-9,17H,5,10-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2326 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: 0.0371657  Sterimol/B1: 2.44317  Sterimol/B2: 2.72387  Sterimol/B3: 3.40895
  Sterimol/B4: 4.86169  Sterimol/L: 17.0315 
 
 Surface and Volume Properties
  Accessible surface: 504.018  Positive charged surface: 315.146  Negative charged surface: 188.872  Volume: 253.25
  Hydrophobic surface: 454.76  Hydrophilic surface: 49.258
 
 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:


MMs00272831
ASINEX-ZINC02482190