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NANOSIN-ZINC04753950

 MMsINC code: MMs02212164
Type: Neutral
Formula: C21H18N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C21H18N2O2/c1-14(24)23-11-10-16-12-17(7-8-20(16)23)22-13-19-18-5-3-2-4-15(18)6-9-21(19)25/h2-9,12-13,25H,10-11H2,1H3/b22-13+

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Potential Energy
Epot(MMFF94)=100.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.387 g/mol  logS: -5.11288  SlogP: 4.20497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255867  Sterimol/B1: 2.68693  Sterimol/B2: 3.6686  Sterimol/B3: 3.85665
  Sterimol/B4: 6.16673  Sterimol/L: 17.8248 
 
 Surface and Volume Properties
  Accessible surface: 584.124  Positive charged surface: 350.422  Negative charged surface: 223.502  Volume: 323.625
  Hydrophobic surface: 500.358  Hydrophilic surface: 83.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.