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NANOSIN-ZINC04589447

 MMsINC code: MMs02208064
Type: Neutral
Formula: C23H23NO2
SMILES:   O1C(=N\C(=C\C(=C/c2ccccc2)\C)\C1=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C23H23NO2/c1-3-4-8-18-11-13-20(14-12-18)22-24-21(23(25)26-22)16-17(2)15-19-9-6-5-7-10-19/h5-7,9-16H,3-4,8H2,1-2H3/b17-15+,21-16-

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Potential Energy
Epot(MMFF94)=103.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.442 g/mol  logS: -8.22626  SlogP: 5.31997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303937  Sterimol/B1: 2.06177  Sterimol/B2: 3.62821  Sterimol/B3: 4.63272
  Sterimol/B4: 8.63688  Sterimol/L: 19.8109 
 
 Surface and Volume Properties
  Accessible surface: 656.289  Positive charged surface: 392.15  Negative charged surface: 264.14  Volume: 357.75
  Hydrophobic surface: 556.4  Hydrophilic surface: 99.889
 
 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.