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NANOSIN-ZINC00197302

 MMsINC code: MMs02190669
Type: Neutral
Formula: C22H15NO2
SMILES:   O1C(=N\C(=C/C=C/c2ccccc2)\C1=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H15NO2/c24-22-20(15-6-10-16-8-2-1-3-9-16)23-21(25-22)19-14-7-12-17-11-4-5-13-18(17)19/h1-15H/b10-6+,20-15-

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Potential Energy
Epot(MMFF94)=107.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.367 g/mol  logS: -7.75416  SlogP: 4.7405  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.42636e-06  Sterimol/B1: 2.10067  Sterimol/B2: 2.1144  Sterimol/B3: 3.79962
  Sterimol/B4: 8.71492  Sterimol/L: 17.0066 
 
 Surface and Volume Properties
  Accessible surface: 581.388  Positive charged surface: 272.15  Negative charged surface: 298.444  Volume: 321.875
  Hydrophobic surface: 501.923  Hydrophilic surface: 79.465
 
 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.