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NANOSIN-ZINC04588598

 MMsINC code: MMs02207971
Type: Neutral
Formula: C20H17NO2
SMILES:   O1C(=N\C(=C\C(=C/c2ccccc2)\C)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C20H17NO2/c1-14-8-10-17(11-9-14)19-21-18(20(22)23-19)13-15(2)12-16-6-4-3-5-7-16/h3-13H,1-2H3/b15-12+,18-13-

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Potential Energy
Epot(MMFF94)=104.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.361 g/mol  logS: -6.6806  SlogP: 4.28582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162938  Sterimol/B1: 2.51094  Sterimol/B2: 2.52924  Sterimol/B3: 3.05244
  Sterimol/B4: 8.55984  Sterimol/L: 17.4055 
 
 Surface and Volume Properties
  Accessible surface: 563.673  Positive charged surface: 307.539  Negative charged surface: 256.134  Volume: 304.625
  Hydrophobic surface: 486.021  Hydrophilic surface: 77.652
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.