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PUBCHEM-ZINC05282959

 MMsINC code: MMs03231430
Type: Neutral
Formula: C15H22N2O
SMILES:   O=C1N2C(C3C4N(CCC3)CCCC4C2)CC=C1
InChI:   InChI=1/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=93.9079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -1.49785  SlogP: 1.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165805  Sterimol/B1: 2.56628  Sterimol/B2: 3.68174  Sterimol/B3: 4.14424
  Sterimol/B4: 6.55344  Sterimol/L: 11.7157 
 
 Surface and Volume Properties
  Accessible surface: 431.982  Positive charged surface: 337.307  Negative charged surface: 94.6747  Volume: 244.5
  Hydrophobic surface: 378.076  Hydrophilic surface: 53.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03231431
PUBCHEM-ZINC05282959