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PUBCHEM-ZINC03640429

MMsINC code: MMs03031029

Type: Ionized
Formula: C19H23ClN3O+
SMILES:   Clc1ccccc1Cn1nc(OCCC[NH+](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/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.3835 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: 0.0704905  Sterimol/B1: 2.10926  Sterimol/B2: 5.43739  Sterimol/B3: 6.31371
  Sterimol/B4: 6.47717  Sterimol/L: 16.1184 
 
 Surface and Volume Properties
  Accessible surface: 628.348  Positive charged surface: 428.058  Negative charged surface: 194.628  Volume: 348
  Hydrophobic surface: 542.019  Hydrophilic surface: 86.329
 
 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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MMs03031028
PUBCHEM-ZINC03640429