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ASINEX-ZINC04413460

 MMsINC code: MMs00334228
Type: Neutral
Formula: C16H19ClN2O2
SMILES:   Clc1cc(cc(OC)c1OCC)CNCc1cccnc1
InChI:   InChI=1/C16H19ClN2O2/c1-3-21-16-14(17)7-13(8-15(16)20-2)11-19-10-12-5-4-6-18-9-12/h4-9,19H,3,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.793 g/mol  logS: -2.7974  SlogP: 3.9649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718436  Sterimol/B1: 3.00491  Sterimol/B2: 4.45135  Sterimol/B3: 4.76701
  Sterimol/B4: 6.22194  Sterimol/L: 17.4041 
 
 Surface and Volume Properties
  Accessible surface: 584.294  Positive charged surface: 410.816  Negative charged surface: 173.478  Volume: 297.875
  Hydrophobic surface: 508.794  Hydrophilic surface: 75.5
 
 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


MMs00334229
ASINEX-ZINC04413460