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CHEMBRIDGE-ZINC02902860

 MMsINC code: MMs00739564
Type: Neutral
Formula: C28H21NO
SMILES:   O1c2c(cccc2)C(C(\C=N\c2ccccc2)=C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H21NO/c1-4-12-21(13-5-1)27-24-18-10-11-19-26(24)30-28(22-14-6-2-7-15-22)25(27)20-29-23-16-8-3-9-17-23/h1-20,27H/b29-20+/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=131.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.482 g/mol  logS: -7.88184  SlogP: 7.0247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175763  Sterimol/B1: 2.73639  Sterimol/B2: 3.03176  Sterimol/B3: 5.46162
  Sterimol/B4: 9.33356  Sterimol/L: 15.1383 
 
 Surface and Volume Properties
  Accessible surface: 650.518  Positive charged surface: 376.656  Negative charged surface: 273.862  Volume: 395.5
  Hydrophobic surface: 643.761  Hydrophilic surface: 6.7570000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00739565
CHEMBRIDGE-ZINC02902860