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CHEMDIV-ZINC03633589

 MMsINC code: MMs00912298
Type: Neutral
Formula: C16H21ClN2O
SMILES:   Clc1c(cc(OCCCCCn2ccnc2)cc1C)C
InChI:   InChI=1/C16H21ClN2O/c1-13-10-15(11-14(2)16(13)17)20-9-5-3-4-7-19-8-6-18-12-19/h6,8,10-12H,3-5,7,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=47.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.81 g/mol  logS: -3.38837  SlogP: 4.66904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267871  Sterimol/B1: 2.40019  Sterimol/B2: 3.52032  Sterimol/B3: 3.69651
  Sterimol/B4: 6.79986  Sterimol/L: 19.0584 
 
 Surface and Volume Properties
  Accessible surface: 582.389  Positive charged surface: 399.174  Negative charged surface: 183.215  Volume: 294.25
  Hydrophobic surface: 539.708  Hydrophilic surface: 42.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.