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PUBCHEM-ZINC05816966

 MMsINC code: MMs03396099
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)=50.5267 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: 0.238696  Sterimol/B1: 2.49867  Sterimol/B2: 2.53021  Sterimol/B3: 5.02972
  Sterimol/B4: 6.63333  Sterimol/L: 11.6587 
 
 Surface and Volume Properties
  Accessible surface: 428.602  Positive charged surface: 331.973  Negative charged surface: 96.6292  Volume: 245.25
  Hydrophobic surface: 370.032  Hydrophilic surface: 58.57
 
 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


MMs03396100
PUBCHEM-ZINC05816966