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PUBCHEM-ZINC05647619

 MMsINC code: MMs03334423
Type: Neutral
Formula: C15H28N2O
SMILES:   O=C(NC1C2CC(C1)CC2)CN(CCC)CCC
InChI:   InChI=1/C15H28N2O/c1-3-7-17(8-4-2)11-15(18)16-14-10-12-5-6-13(14)9-12/h12-14H,3-11H2,1-2H3,(H,16,18)/t12-,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=60.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.402 g/mol  logS: -2.28983  SlogP: 2.4132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064991  Sterimol/B1: 1.9873  Sterimol/B2: 3.51812  Sterimol/B3: 3.60858
  Sterimol/B4: 8.74159  Sterimol/L: 15.1051 
 
 Surface and Volume Properties
  Accessible surface: 544.842  Positive charged surface: 426.565  Negative charged surface: 118.278  Volume: 284.5
  Hydrophobic surface: 464.428  Hydrophilic surface: 80.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03334424
PUBCHEM-ZINC05647619