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ASINEX-ZINC02482190

 MMsINC code: MMs00272831
Type: Neutral
Formula: C14H15ClN2
SMILES:   Clc1ccc(cc1)CCNCc1ccncc1
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.741 g/mol  logS: -2.4309  SlogP: 3.33367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359253  Sterimol/B1: 2.45186  Sterimol/B2: 2.74901  Sterimol/B3: 3.37449
  Sterimol/B4: 4.81628  Sterimol/L: 16.8816 
 
 Surface and Volume Properties
  Accessible surface: 498.409  Positive charged surface: 308.376  Negative charged surface: 190.034  Volume: 246.875
  Hydrophobic surface: 460.917  Hydrophilic surface: 37.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00272832
ASINEX-ZINC02482190