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PUBCHEM-ZINC06484893

 MMsINC code: MMs03761037
Type: Neutral
Formula: C18H20ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCNCCO)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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.83 g/mol  logS: -3.96563  SlogP: 3.0438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622871  Sterimol/B1: 2.49129  Sterimol/B2: 3.03213  Sterimol/B3: 3.80234
  Sterimol/B4: 13.1854  Sterimol/L: 14.9209 
 
 Surface and Volume Properties
  Accessible surface: 610.724  Positive charged surface: 401.424  Negative charged surface: 199.776  Volume: 323.5
  Hydrophobic surface: 487.996  Hydrophilic surface: 122.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03761038
PUBCHEM-ZINC06484893