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PUBCHEM-ZINC03640429

 MMsINC code: MMs03031028
Type: Neutral
Formula: C19H22ClN3O
SMILES:   Clc1ccccc1Cn1nc(OCCCN(C)C)c2c1cccc2
InChI:   InChI=1/C19H22ClN3O/c1-22(2)12-7-13-24-19-16-9-4-6-11-18(16)23(21-19)14-15-8-3-5-10-17(15)20/h3-6,8-11H,7,12-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=70.2495 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: 0.0675883  Sterimol/B1: 2.1382  Sterimol/B2: 5.35456  Sterimol/B3: 6.06624
  Sterimol/B4: 6.49488  Sterimol/L: 16.5993 
 
 Surface and Volume Properties
  Accessible surface: 628.236  Positive charged surface: 418.734  Negative charged surface: 203.304  Volume: 338.125
  Hydrophobic surface: 594.278  Hydrophilic surface: 33.958
 
 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


MMs03031029
PUBCHEM-ZINC03640429