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PUBCHEM-ZINC06484893

 MMsINC code: MMs03761038
Type: Ionized
Formula: C18H21ClN3O2+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC[NH2+]CCO)c2cc1
InChI:   InChI=1/C18H20ClN3O2/c1-24-13-3-5-16-15(11-13)18(21-7-6-20-8-9-23)14-4-2-12(19)10-17(14)22-16/h2-5,10-11,20,23H,6-9H2,1H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.838 g/mol  logS: -3.94124  SlogP: 2.0176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554699  Sterimol/B1: 2.32836  Sterimol/B2: 2.98766  Sterimol/B3: 3.64037
  Sterimol/B4: 13.211  Sterimol/L: 14.8185 
 
 Surface and Volume Properties
  Accessible surface: 616.749  Positive charged surface: 417.61  Negative charged surface: 190.038  Volume: 330.25
  Hydrophobic surface: 485.307  Hydrophilic surface: 131.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03761037
PUBCHEM-ZINC06484893