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PUBCHEM-ZINC05733914

MMsINC code: MMs03364551

Type: Neutral
Formula: C18H18Cl2N2O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCOCCCl)c2cc1
InChI:   InChI=1/C18H18Cl2N2O2/c1-23-13-3-5-16-15(11-13)18(21-7-9-24-8-6-19)14-4-2-12(20)10-17(14)22-16/h2-5,10-11H,6-9H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=133.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.26 g/mol  logS: -5.30915  SlogP: 4.7173  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0404  Sterimol/B1: 2.56617  Sterimol/B2: 3.06328  Sterimol/B3: 3.58941
  Sterimol/B4: 11.5937  Sterimol/L: 15.4177 
 
 Surface and Volume Properties
  Accessible surface: 615.295  Positive charged surface: 358.109  Negative charged surface: 247.37  Volume: 329.625
  Hydrophobic surface: 492.095  Hydrophilic surface: 123.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.