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PUBCHEM-ZINC05886662

 MMsINC code: MMs03429295
Type: Neutral
Formula: C18H24N2O2
SMILES:   O=C1NC(C)=C(CC)C(C(OC)c2cc(cc(c2)C)C)=C1N
InChI:   InChI=1/C18H24N2O2/c1-6-14-12(4)20-18(21)16(19)15(14)17(22-5)13-8-10(2)7-11(3)9-13/h7-9,17H,6,19H2,1-5H3,(H,20,21)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=106.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -4.15355  SlogP: 3.11304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340621  Sterimol/B1: 3.2073  Sterimol/B2: 3.86689  Sterimol/B3: 5.62069
  Sterimol/B4: 7.19928  Sterimol/L: 12.2519 
 
 Surface and Volume Properties
  Accessible surface: 545.992  Positive charged surface: 364.525  Negative charged surface: 181.467  Volume: 308.125
  Hydrophobic surface: 421.45  Hydrophilic surface: 124.542
 
 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.