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PUBCHEM-ZINC02952987

 MMsINC code: MMs02965909
Type: Neutral
Formula: C24H21N3O4
SMILES:   O\1c2c(C=C(C(=O)N)/C/1=N\c1ccc(OCc3ccccc3)cc1)c(cnc2C)CO
InChI:   InChI=1/C24H21N3O4/c1-15-22-20(17(13-28)12-26-15)11-21(23(25)29)24(31-22)27-18-7-9-19(10-8-18)30-14-16-5-3-2-4-6-16/h2-12,28H,13-14H2,1H3,(H2,25,29)/b27-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -5.62233  SlogP: 3.98542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301994  Sterimol/B1: 2.57966  Sterimol/B2: 2.8059  Sterimol/B3: 4.54553
  Sterimol/B4: 8.87681  Sterimol/L: 20.4171 
 
 Surface and Volume Properties
  Accessible surface: 695.289  Positive charged surface: 445.918  Negative charged surface: 249.372  Volume: 389.25
  Hydrophobic surface: 515.071  Hydrophilic surface: 180.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.