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PUBCHEM-ZINC06886084

 MMsINC code: MMs03890487
Type: Neutral
Formula: C18H16N2O2
SMILES:   o1nc(c\2c1CCC/C/2=N/O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C18H16N2O2/c21-19-15-9-4-10-17-18(15)16(20-22-17)11-13-7-3-6-12-5-1-2-8-14(12)13/h1-3,5-8,21H,4,9-11H2/b19-15-

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Potential Energy
Epot(MMFF94)=116.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.40557  SlogP: 3.93314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139579  Sterimol/B1: 2.40492  Sterimol/B2: 4.02242  Sterimol/B3: 4.49246
  Sterimol/B4: 7.00022  Sterimol/L: 14.2807 
 
 Surface and Volume Properties
  Accessible surface: 511.561  Positive charged surface: 302.33  Negative charged surface: 201.179  Volume: 279.625
  Hydrophobic surface: 436.798  Hydrophilic surface: 74.763
 
 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.