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ASINEX-ZINC04413450

 MMsINC code: MMs00334216
Type: Neutral
Formula: C17H19ClN2O2
SMILES:   Clc1cc(cc(OC)c1OCC=C)CNCc1cccnc1
InChI:   InChI=1/C17H19ClN2O2/c1-3-7-22-17-15(18)8-14(9-16(17)21-2)12-20-11-13-5-4-6-19-10-13/h3-6,8-10,20H,1,7,11-12H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.804 g/mol  logS: -2.96642  SlogP: 4.131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645968  Sterimol/B1: 2.27321  Sterimol/B2: 3.82135  Sterimol/B3: 4.00168
  Sterimol/B4: 8.39363  Sterimol/L: 18.4117 
 
 Surface and Volume Properties
  Accessible surface: 608.214  Positive charged surface: 405.418  Negative charged surface: 202.796  Volume: 310.125
  Hydrophobic surface: 497.887  Hydrophilic surface: 110.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00334217
ASINEX-ZINC04413450