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NCID-ZINC01615631

 MMsINC code: MMs02265246
Type: Neutral
Formula: C25H17NO
SMILES:   O=C(N)c1ccc(cc1)-c1c2c(c3c(cc2)cccc3)cc2c1cccc2
InChI:   InChI=1/C25H17NO/c26-25(27)18-11-9-17(10-12-18)24-21-8-4-2-6-19(21)15-23-20-7-3-1-5-16(20)13-14-22(23)24/h1-15H,(H2,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.417 g/mol  logS: -9.69702  SlogP: 5.9121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432399  Sterimol/B1: 3.00648  Sterimol/B2: 3.36772  Sterimol/B3: 3.50638
  Sterimol/B4: 9.80198  Sterimol/L: 16.4357 
 
 Surface and Volume Properties
  Accessible surface: 590.257  Positive charged surface: 293.458  Negative charged surface: 264.112  Volume: 341.75
  Hydrophobic surface: 485.481  Hydrophilic surface: 104.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.