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NCID-ZINC05374329

 MMsINC code: MMs02456941
Type: Neutral
Formula: C18H19ClN2O3
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCOCCO)c2cc1
InChI:   InChI=1/C18H19ClN2O3/c1-23-13-3-5-16-15(11-13)18(20-6-8-24-9-7-22)14-4-2-12(19)10-17(14)21-16/h2-5,10-11,22H,6-9H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.814 g/mol  logS: -4.34133  SlogP: 3.4708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375448  Sterimol/B1: 2.56771  Sterimol/B2: 2.96538  Sterimol/B3: 3.66294
  Sterimol/B4: 11.6665  Sterimol/L: 15.2218 
 
 Surface and Volume Properties
  Accessible surface: 607.165  Positive charged surface: 400.592  Negative charged surface: 197.049  Volume: 322
  Hydrophobic surface: 501.918  Hydrophilic surface: 105.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.