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PUBCHEM-ZINC00004245

 MMsINC code: MMs02625799
Type: Neutral
Formula: C18H14Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C1(OCc2c1cccc2)Cn1ccnc1
InChI:   InChI=1/C18H14Cl2N2O/c19-14-5-6-16(17(20)9-14)18(11-22-8-7-21-12-22)15-4-2-1-3-13(15)10-23-18/h1-9,12H,10-11H2/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.229 g/mol  logS: -5.15253  SlogP: 5.5082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318662  Sterimol/B1: 4.12162  Sterimol/B2: 4.61605  Sterimol/B3: 5.1824
  Sterimol/B4: 6.25196  Sterimol/L: 13.3742 
 
 Surface and Volume Properties
  Accessible surface: 516.83  Positive charged surface: 282.636  Negative charged surface: 234.194  Volume: 305
  Hydrophobic surface: 470.009  Hydrophilic surface: 46.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.