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PUBCHEM-ZINC03643093

 MMsINC code: MMs03032104
Type: Ionized
Formula: C19H23ClN3O+
SMILES:   Clc1cc2c(n(nc2OCCC[NH+](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/p+1

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Potential Energy
Epot(MMFF94)=53.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.866 g/mol  logS: -4.50071  SlogP: 2.9178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548927  Sterimol/B1: 3.68783  Sterimol/B2: 3.82863  Sterimol/B3: 6.92971
  Sterimol/B4: 7.03059  Sterimol/L: 15.891 
 
 Surface and Volume Properties
  Accessible surface: 650.926  Positive charged surface: 429.856  Negative charged surface: 214.866  Volume: 347.625
  Hydrophobic surface: 561.807  Hydrophilic surface: 89.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03032103
PUBCHEM-ZINC03643093