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PUBCHEM-ZINC03640183

 MMsINC code: MMs03030917
Type: Neutral
Formula: C19H22ClN3O
SMILES:   Clc1cc(ccc1)Cn1nc(OCCCN(C)C)c2c1cccc2
InChI:   InChI=1/C19H22ClN3O/c1-22(2)11-6-12-24-19-17-9-3-4-10-18(17)23(21-19)14-15-7-5-8-16(20)13-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=68.8594 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: 0.0669697  Sterimol/B1: 3.35036  Sterimol/B2: 4.54329  Sterimol/B3: 5.00646
  Sterimol/B4: 7.50526  Sterimol/L: 17.8886 
 
 Surface and Volume Properties
  Accessible surface: 639.822  Positive charged surface: 417.767  Negative charged surface: 215.588  Volume: 340.125
  Hydrophobic surface: 605.044  Hydrophilic surface: 34.778
 
 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


MMs03030918
PUBCHEM-ZINC03640183