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ASINEX-ZINC00828893

 MMsINC code: MMs00184636
Type: Neutral
Formula: C25H18N2O
SMILES:   Oc1cc(ccc1)-c1[nH]c(c(n1)-c1c2c(ccc1)cccc2)-c1ccccc1
InChI:   InChI=1/C25H18N2O/c28-20-13-6-12-19(16-20)25-26-23(18-9-2-1-3-10-18)24(27-25)22-15-7-11-17-8-4-5-14-21(17)22/h1-16,28H,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.432 g/mol  logS: -8.98105  SlogP: 6.2695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801586  Sterimol/B1: 2.832  Sterimol/B2: 2.8565  Sterimol/B3: 4.5165
  Sterimol/B4: 11.014  Sterimol/L: 14.9479 
 
 Surface and Volume Properties
  Accessible surface: 625.453  Positive charged surface: 347.975  Negative charged surface: 270.268  Volume: 359.125
  Hydrophobic surface: 554.978  Hydrophilic surface: 70.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.