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ASINEX-ZINC04513077

 MMsINC code: MMs00347221
Type: Neutral
Formula: C18H16ClN3O4
SMILES:   Clc1ccc(cc1)-c1nc(on1)CNC(=O)COc1cc(OC)ccc1
InChI:   InChI=1/C18H16ClN3O4/c1-24-14-3-2-4-15(9-14)25-11-16(23)20-10-17-21-18(22-26-17)12-5-7-13(19)8-6-12/h2-9H,10-11H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.796 g/mol  logS: -5.95925  SlogP: 3.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027534  Sterimol/B1: 3.48017  Sterimol/B2: 3.85387  Sterimol/B3: 4.08456
  Sterimol/B4: 5.1934  Sterimol/L: 22.9915 
 
 Surface and Volume Properties
  Accessible surface: 654.165  Positive charged surface: 363.43  Negative charged surface: 290.735  Volume: 330.75
  Hydrophobic surface: 526.527  Hydrophilic surface: 127.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.