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PUBCHEM-ZINC03139198

 MMsINC code: MMs03000522
Type: Neutral
Formula: C25H20N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1cc(NC(=O)c2ccccc2C)ccc1
InChI:   InChI=1/C25H20N2O2/c1-17-7-2-4-11-21(17)25(29)27-20-10-6-9-19(15-20)26-16-23-22-12-5-3-8-18(22)13-14-24(23)28/h2-16,28H,1H3,(H,27,29)/b26-16+

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Potential Energy
Epot(MMFF94)=135.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.447 g/mol  logS: -7.26946  SlogP: 5.85672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547057  Sterimol/B1: 2.51491  Sterimol/B2: 3.30697  Sterimol/B3: 5.04229
  Sterimol/B4: 8.76203  Sterimol/L: 19.6376 
 
 Surface and Volume Properties
  Accessible surface: 668.294  Positive charged surface: 373.15  Negative charged surface: 284.907  Volume: 373.625
  Hydrophobic surface: 591.824  Hydrophilic surface: 76.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.