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PUBCHEM-ZINC05886615

 MMsINC code: MMs03429277
Type: Neutral
Formula: C19H26N2O2
SMILES:   O=C1NC(C)=C(CC)C(C(O)c2cc(cc(c2)C)C)=C1N(C)C
InChI:   InChI=1/C19H26N2O2/c1-7-15-13(4)20-19(23)17(21(5)6)16(15)18(22)14-9-11(2)8-12(3)10-14/h8-10,18,22H,7H2,1-6H3,(H,20,23)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=131.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -4.0149  SlogP: 3.06184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348766  Sterimol/B1: 2.19452  Sterimol/B2: 3.30013  Sterimol/B3: 5.58666
  Sterimol/B4: 9.08395  Sterimol/L: 12.8655 
 
 Surface and Volume Properties
  Accessible surface: 551.886  Positive charged surface: 380.187  Negative charged surface: 171.699  Volume: 325.5
  Hydrophobic surface: 456.899  Hydrophilic surface: 94.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.