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PUBCHEM-ZINC04266784

MMsINC code: MMs03109986

Type: Neutral
Formula: C20H19N3O4
SMILES:   O1c2cc(ccc2OC1)-c1nc(NCc2ccc(OC)cc2OC)ccn1
InChI:   InChI=1/C20H19N3O4/c1-24-15-5-3-14(17(10-15)25-2)11-22-19-7-8-21-20(23-19)13-4-6-16-18(9-13)27-12-26-16/h3-10H,11-12H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.4695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.90488  SlogP: 3.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825722  Sterimol/B1: 2.64515  Sterimol/B2: 2.77681  Sterimol/B3: 6.87824
  Sterimol/B4: 7.5273  Sterimol/L: 20.3878 
 
 Surface and Volume Properties
  Accessible surface: 650.724  Positive charged surface: 481.321  Negative charged surface: 163.991  Volume: 341.75
  Hydrophobic surface: 526.543  Hydrophilic surface: 124.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.