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PUBCHEM-ZINC05112303

 MMsINC code: MMs03200785
Type: Neutral
Formula: C19H25NO
SMILES:   OC1CCCC2(NC(CCC2)C\C=C\C#C)C1\C=C\C#C
InChI:   InChI=1/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5+,12-6+/t16-,17+,18+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=371.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -3.77748  SlogP: 2.79722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.363896  Sterimol/B1: 3.60442  Sterimol/B2: 4.83181  Sterimol/B3: 5.95686
  Sterimol/B4: 6.17602  Sterimol/L: 12.7848 
 
 Surface and Volume Properties
  Accessible surface: 520.759  Positive charged surface: 306.465  Negative charged surface: 214.293  Volume: 305.625
  Hydrophobic surface: 496.864  Hydrophilic surface: 23.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03200786
PUBCHEM-ZINC05112303