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PUBCHEM-ZINC03716066

MMsINC code: MMs03055349

Type: Neutral
Formula: C17H17N3O
SMILES:   O(Cc1ccccc1)c1cc(C)c(cc1)-c1[nH]nc(N)c1
InChI:   InChI=1/C17H17N3O/c1-12-9-14(21-11-13-5-3-2-4-6-13)7-8-15(12)16-10-17(18)20-19-16/h2-10H,11H2,1H3,(H3,18,19,20)

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Potential Energy
Epot(MMFF94)=57.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -4.54044  SlogP: 3.81272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439753  Sterimol/B1: 2.13865  Sterimol/B2: 3.07467  Sterimol/B3: 4.20158
  Sterimol/B4: 6.18279  Sterimol/L: 18.452 
 
 Surface and Volume Properties
  Accessible surface: 543.424  Positive charged surface: 328.533  Negative charged surface: 214.892  Volume: 278.5
  Hydrophobic surface: 402.766  Hydrophilic surface: 140.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.