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PUBCHEM-ZINC03640667

 MMsINC code: MMs03031159
Type: Neutral
Formula: C19H22ClN3O
SMILES:   Clc1cc2n(nc(OCCCN(C)C)c2cc1)Cc1ccccc1
InChI:   InChI=1/C19H22ClN3O/c1-22(2)11-6-12-24-19-17-10-9-16(20)13-18(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)=68.8497 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: 0.0657184  Sterimol/B1: 3.31787  Sterimol/B2: 4.18239  Sterimol/B3: 5.06438
  Sterimol/B4: 7.45387  Sterimol/L: 16.767 
 
 Surface and Volume Properties
  Accessible surface: 639.776  Positive charged surface: 418.578  Negative charged surface: 214.731  Volume: 338.375
  Hydrophobic surface: 604.998  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


MMs03031160
PUBCHEM-ZINC03640667