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PUBCHEM-ZINC04265143

MMsINC code: MMs03109583

Type: Neutral
Formula: C24H21N3O4
SMILES:   O1c2cc(ccc2OC1)-c1cc2c(ncnc2NCc2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C24H21N3O4/c1-28-18-6-3-17(22(11-18)29-2)12-25-24-19-9-15(4-7-20(19)26-13-27-24)16-5-8-21-23(10-16)31-14-30-21/h3-11,13H,12,14H2,1-2H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -6.49228  SlogP: 4.9212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104176  Sterimol/B1: 2.47531  Sterimol/B2: 2.54566  Sterimol/B3: 6.94665
  Sterimol/B4: 10.8647  Sterimol/L: 17.0487 
 
 Surface and Volume Properties
  Accessible surface: 707.269  Positive charged surface: 489.686  Negative charged surface: 200.769  Volume: 387
  Hydrophobic surface: 558.727  Hydrophilic surface: 148.542
 
 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: 0

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Ions/Tautomers related molecules: no related molecules available.