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NCID-ZINC01591115

 MMsINC code: MMs02245871
Type: Neutral
Formula: C29H21NO
SMILES:   o1c(c(c(-c2ccccc2)c1\N=C\c1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C29H21NO/c1-5-13-22(14-6-1)21-30-29-27(24-17-9-3-10-18-24)26(23-15-7-2-8-16-23)28(31-29)25-19-11-4-12-20-25/h1-21H/b30-21+

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Potential Energy
Epot(MMFF94)=108.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.493 g/mol  logS: -10.4675  SlogP: 8.0312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661068  Sterimol/B1: 3.15244  Sterimol/B2: 3.80387  Sterimol/B3: 5.72647
  Sterimol/B4: 8.38367  Sterimol/L: 17.2695 
 
 Surface and Volume Properties
  Accessible surface: 709.065  Positive charged surface: 411.513  Negative charged surface: 297.552  Volume: 409.75
  Hydrophobic surface: 677.323  Hydrophilic surface: 31.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.