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CHEMBLOCK-ZINC04557601

 MMsINC code: MMs00556600
Type: Neutral
Formula: C16H14N2O2
SMILES:   o1cccc1\C=C\C1=Nc2c(cccc2)C(=O)N1CC
InChI:   InChI=1/C16H14N2O2/c1-2-18-15(10-9-12-6-5-11-20-12)17-14-8-4-3-7-13(14)16(18)19/h3-11H,2H2,1H3/b10-9+

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Potential Energy
Epot(MMFF94)=37.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -4.43796  SlogP: 3.4987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227466  Sterimol/B1: 2.09336  Sterimol/B2: 2.42288  Sterimol/B3: 3.46413
  Sterimol/B4: 8.10292  Sterimol/L: 15.3659 
 
 Surface and Volume Properties
  Accessible surface: 510.214  Positive charged surface: 282.126  Negative charged surface: 228.089  Volume: 257.875
  Hydrophobic surface: 439.271  Hydrophilic surface: 70.943
 
 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.