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PUBCHEM-ZINC01674047

 MMsINC code: MMs02818510
Type: Neutral
Formula: C17H16N2O2
SMILES:   O(C(=O)c1n(cnc1)C(C)c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C17H16N2O2/c1-12(19-11-18-10-16(19)17(20)21-2)14-9-5-7-13-6-3-4-8-15(13)14/h3-12H,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=76.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.39075  SlogP: 3.5277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193353  Sterimol/B1: 2.25398  Sterimol/B2: 3.26956  Sterimol/B3: 6.02215
  Sterimol/B4: 6.72382  Sterimol/L: 11.6995 
 
 Surface and Volume Properties
  Accessible surface: 490.181  Positive charged surface: 306.787  Negative charged surface: 172.559  Volume: 274.5
  Hydrophobic surface: 412.121  Hydrophilic surface: 78.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.