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ASINEX-ZINC04124859

 MMsINC code: MMs00305801
Type: Neutral
Formula: C13H13ClN2
SMILES:   Clc1ccc(cc1)CNc1nccc(c1)C
InChI:   InChI=1/C13H13ClN2/c1-10-6-7-15-13(8-10)16-9-11-2-4-12(14)5-3-11/h2-8H,9H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.714 g/mol  logS: -3.21057  SlogP: 3.92192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756893  Sterimol/B1: 2.28089  Sterimol/B2: 3.61407  Sterimol/B3: 3.62312
  Sterimol/B4: 6.09546  Sterimol/L: 15.4449 
 
 Surface and Volume Properties
  Accessible surface: 465.19  Positive charged surface: 261.053  Negative charged surface: 204.137  Volume: 227.875
  Hydrophobic surface: 418.777  Hydrophilic surface: 46.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00305802
ASINEX-ZINC04124859