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NCID-ZINC01758867

 MMsINC code: MMs02366185
Type: Neutral
Formula: C19H16N2O
SMILES:   o1c(ccc1-c1ccccc1)-c1ccc(cc1)C=1NCCN=1
InChI:   InChI=1/C19H16N2O/c1-2-4-14(5-3-1)17-10-11-18(22-17)15-6-8-16(9-7-15)19-20-12-13-21-19/h1-11H,12-13H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=77.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.35 g/mol  logS: -6.16363  SlogP: 3.9634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00357234  Sterimol/B1: 2.38175  Sterimol/B2: 2.38446  Sterimol/B3: 3.34091
  Sterimol/B4: 5.793  Sterimol/L: 18.3899 
 
 Surface and Volume Properties
  Accessible surface: 547.895  Positive charged surface: 341.51  Negative charged surface: 206.384  Volume: 292.625
  Hydrophobic surface: 490.269  Hydrophilic surface: 57.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.