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PUBCHEM-ZINC00303370

 MMsINC code: MMs02652068
Type: Neutral
Formula: C18H17ClN2O2
SMILES:   Clc1cc(Nc2cc(nc3c2cccc3OC)C)ccc1OC
InChI:   InChI=1/C18H17ClN2O2/c1-11-9-15(13-5-4-6-17(23-3)18(13)20-11)21-12-7-8-16(22-2)14(19)10-12/h4-10H,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=126.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.799 g/mol  logS: -4.74218  SlogP: 4.95742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033146  Sterimol/B1: 2.16833  Sterimol/B2: 3.12594  Sterimol/B3: 3.90673
  Sterimol/B4: 8.00632  Sterimol/L: 17.3651 
 
 Surface and Volume Properties
  Accessible surface: 571.835  Positive charged surface: 367.127  Negative charged surface: 199.119  Volume: 306.25
  Hydrophobic surface: 532.39  Hydrophilic surface: 39.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.