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CHEMBRIDGE-ZINC04858279

 MMsINC code: MMs00804305
Type: Neutral
Formula: C16H19ClN2O2
SMILES:   Clc1cc(cc(OCC)c1OC)CNCc1cccnc1
InChI:   InChI=1/C16H19ClN2O2/c1-3-21-15-8-13(7-14(17)16(15)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)=71.0257 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: 0.0738334  Sterimol/B1: 2.45782  Sterimol/B2: 3.38923  Sterimol/B3: 3.98456
  Sterimol/B4: 9.32501  Sterimol/L: 15.881 
 
 Surface and Volume Properties
  Accessible surface: 582.232  Positive charged surface: 406.388  Negative charged surface: 175.844  Volume: 298.375
  Hydrophobic surface: 506.807  Hydrophilic surface: 75.425
 
 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


MMs00804306
CHEMBRIDGE-ZINC04858279