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PUBCHEM-ZINC03704589

 MMsINC code: MMs03050659
Type: Neutral
Formula: C19H28N2O2
SMILES:   o1nc(cc1N)-c1cc(cc(C(C)(C)C)c1OCC)C(C)(C)C
InChI:   InChI=1/C19H28N2O2/c1-8-22-17-13(15-11-16(20)23-21-15)9-12(18(2,3)4)10-14(17)19(5,6)7/h9-11H,8,20H2,1-7H3

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Potential Energy
Epot(MMFF94)=134.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.445 g/mol  logS: -6.56185  SlogP: 4.9175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121676  Sterimol/B1: 3.29973  Sterimol/B2: 4.3046  Sterimol/B3: 4.33686
  Sterimol/B4: 8.65629  Sterimol/L: 12.7736 
 
 Surface and Volume Properties
  Accessible surface: 565.578  Positive charged surface: 390.263  Negative charged surface: 175.315  Volume: 331.375
  Hydrophobic surface: 354.612  Hydrophilic surface: 210.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.