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PUBCHEM-ZINC03643093

 MMsINC code: MMs03032103
Type: Neutral
Formula: C19H22ClN3O
SMILES:   Clc1cc2c(n(nc2OCCCN(C)C)Cc2ccccc2)cc1
InChI:   InChI=1/C19H22ClN3O/c1-22(2)11-6-12-24-19-17-13-16(20)9-10-18(17)23(21-19)14-15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=67.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.858 g/mol  logS: -4.5251  SlogP: 4.3349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491837  Sterimol/B1: 3.69199  Sterimol/B2: 3.74313  Sterimol/B3: 6.72766
  Sterimol/B4: 6.91507  Sterimol/L: 16.8063 
 
 Surface and Volume Properties
  Accessible surface: 638.738  Positive charged surface: 417.203  Negative charged surface: 216.449  Volume: 339.875
  Hydrophobic surface: 602.391  Hydrophilic surface: 36.347
 
 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


MMs03032104
PUBCHEM-ZINC03643093