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NCID-ZINC01622210

 MMsINC code: MMs02270034
Type: Neutral
Formula: C21H15NO
SMILES:   O=C(C)c1cc(nc2c1cccc2)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H15NO/c1-14(23)19-13-21(22-20-9-5-4-8-18(19)20)17-11-10-15-6-2-3-7-16(15)12-17/h2-13H,1H3

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Potential Energy
Epot(MMFF94)=97.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.357 g/mol  logS: -6.55875  SlogP: 5.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00330357  Sterimol/B1: 2.18448  Sterimol/B2: 2.31273  Sterimol/B3: 2.42961
  Sterimol/B4: 9.07428  Sterimol/L: 16.0164 
 
 Surface and Volume Properties
  Accessible surface: 530.732  Positive charged surface: 271.881  Negative charged surface: 239.548  Volume: 299.25
  Hydrophobic surface: 480.594  Hydrophilic surface: 50.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.