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NANOSIN-ZINC04510995

 MMsINC code: MMs02207722
Type: Neutral
Formula: C20H19NO2
SMILES:   O1C(=N\C(=C\c2ccccc2)\C1=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C20H19NO2/c1-2-3-7-15-10-12-17(13-11-15)19-21-18(20(22)23-19)14-16-8-5-4-6-9-16/h4-6,8-14H,2-3,7H2,1H3/b18-14-

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Potential Energy
Epot(MMFF94)=83.5292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -7.07659  SlogP: 4.37367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265932  Sterimol/B1: 2.09399  Sterimol/B2: 4.12133  Sterimol/B3: 4.46571
  Sterimol/B4: 7.07505  Sterimol/L: 18.5743 
 
 Surface and Volume Properties
  Accessible surface: 587.244  Positive charged surface: 340.885  Negative charged surface: 246.359  Volume: 310.125
  Hydrophobic surface: 485.342  Hydrophilic surface: 101.902
 
 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.