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CHEMBRIDGE-ZINC00235598

 MMsINC code: MMs00597225
Type: Neutral
Formula: C15H19ClN2O
SMILES:   Clc1cc(C(C)(C)C)c(OCCn2ccnc2)cc1
InChI:   InChI=1/C15H19ClN2O/c1-15(2,3)13-10-12(16)4-5-14(13)19-9-8-18-7-6-17-11-18/h4-7,10-11H,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.783 g/mol  logS: -4.16825  SlogP: 4.1794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917673  Sterimol/B1: 3.10532  Sterimol/B2: 3.57859  Sterimol/B3: 3.80323
  Sterimol/B4: 7.15891  Sterimol/L: 14.2212 
 
 Surface and Volume Properties
  Accessible surface: 523.14  Positive charged surface: 323.456  Negative charged surface: 199.684  Volume: 276.75
  Hydrophobic surface: 433.435  Hydrophilic surface: 89.705
 
 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.