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NCID-ZINC05411898

 MMsINC code: MMs02460420
Type: Neutral
Formula: C21H14N2O
SMILES:   O=C1c2c(cccc2)C(c2c1cccc2)c1n[nH]c2c1cccc2
InChI:   InChI=1/C21H14N2O/c24-21-15-9-3-1-7-13(15)19(14-8-2-4-10-16(14)21)20-17-11-5-6-12-18(17)22-23-20/h1-12,19H,(H,22,23)

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Potential Energy
Epot(MMFF94)=97.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.356 g/mol  logS: -5.69322  SlogP: 4.2875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184927  Sterimol/B1: 2.41289  Sterimol/B2: 2.72263  Sterimol/B3: 5.37393
  Sterimol/B4: 9.70358  Sterimol/L: 13.0978 
 
 Surface and Volume Properties
  Accessible surface: 530.664  Positive charged surface: 274.538  Negative charged surface: 254.149  Volume: 299.625
  Hydrophobic surface: 449.028  Hydrophilic surface: 81.636
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.