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ASINEX-ZINC00343668

 MMsINC code: MMs00121517
Type: Neutral
Formula: C18H17N3O
SMILES:   Oc1cc(ccc1)-c1n2c(nn1)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C18H17N3O/c1-18(2)11-13-6-3-4-9-15(13)17-20-19-16(21(17)18)12-7-5-8-14(22)10-12/h3-10,22H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=83.7828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -5.72505  SlogP: 3.92037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883025  Sterimol/B1: 2.64002  Sterimol/B2: 2.75774  Sterimol/B3: 4.1592
  Sterimol/B4: 5.82669  Sterimol/L: 15.0818 
 
 Surface and Volume Properties
  Accessible surface: 506.6  Positive charged surface: 283.697  Negative charged surface: 222.903  Volume: 284.125
  Hydrophobic surface: 381.776  Hydrophilic surface: 124.824
 
 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.