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PUBCHEM-ZINC04098386

 MMsINC code: MMs03090982
Type: Neutral
Formula: C18H28N2O
SMILES:   O=C(N1C2=C(C34NCCCC3C(CC(C4)C)C2)CCC1)C
InChI:   InChI=1/C18H28N2O/c1-12-9-14-10-17-16(6-4-8-20(17)13(2)21)18(11-12)15(14)5-3-7-19-18/h12,14-15,19H,3-11H2,1-2H3/t12-,14+,15-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=78.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.435 g/mol  logS: -2.56353  SlogP: 3.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.45041  Sterimol/B1: 2.37997  Sterimol/B2: 3.07679  Sterimol/B3: 5.46284
  Sterimol/B4: 8.56589  Sterimol/L: 11.0899 
 
 Surface and Volume Properties
  Accessible surface: 488.151  Positive charged surface: 381.891  Negative charged surface: 106.26  Volume: 296.5
  Hydrophobic surface: 423.494  Hydrophilic surface: 64.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03090983
PUBCHEM-ZINC04098386