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PUBCHEM-ZINC03640183

 MMsINC code: MMs03030918
Type: Ionized
Formula: C19H23ClN3O+
SMILES:   Clc1cc(ccc1)Cn1nc(OCCC[NH+](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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.743 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: 0.0650604  Sterimol/B1: 3.23624  Sterimol/B2: 4.17629  Sterimol/B3: 4.7157
  Sterimol/B4: 7.60563  Sterimol/L: 17.9185 
 
 Surface and Volume Properties
  Accessible surface: 646.333  Positive charged surface: 425.4  Negative charged surface: 214.466  Volume: 345.375
  Hydrophobic surface: 559.05  Hydrophilic surface: 87.283
 
 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:


MMs03030917
PUBCHEM-ZINC03640183