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PUBCHEM-ZINC03640186

 MMsINC code: MMs03030921
Type: Neutral
Formula: C20H24ClN3O2
SMILES:   Clc1cc2c(n(nc2OCCCN(C)C)Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H24ClN3O2/c1-23(2)11-4-12-26-20-18-13-16(21)7-10-19(18)24(22-20)14-15-5-8-17(25-3)9-6-15/h5-10,13H,4,11-12,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=80.6355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.884 g/mol  logS: -4.57548  SlogP: 4.3435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611327  Sterimol/B1: 3.89217  Sterimol/B2: 4.479  Sterimol/B3: 5.48137
  Sterimol/B4: 7.79852  Sterimol/L: 18.0374 
 
 Surface and Volume Properties
  Accessible surface: 679.532  Positive charged surface: 472.816  Negative charged surface: 201.631  Volume: 365.5
  Hydrophobic surface: 632.75  Hydrophilic surface: 46.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03030922
PUBCHEM-ZINC03640186