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PUBCHEM-ZINC05442025

 MMsINC code: MMs03269936
Type: Neutral
Formula: C15H28N2O
SMILES:   O=C(NC1C2CC(C1)CC2)CN(C(C)C)C(C)C
InChI:   InChI=1/C15H28N2O/c1-10(2)17(11(3)4)9-15(18)16-14-8-12-5-6-13(14)7-12/h10-14H,5-9H2,1-4H3,(H,16,18)/t12-,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=106.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.402 g/mol  logS: -2.54071  SlogP: 2.41  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120844  Sterimol/B1: 2.41265  Sterimol/B2: 2.99376  Sterimol/B3: 4.34038
  Sterimol/B4: 6.09208  Sterimol/L: 13.8234 
 
 Surface and Volume Properties
  Accessible surface: 502.685  Positive charged surface: 375.29  Negative charged surface: 127.395  Volume: 278.5
  Hydrophobic surface: 411.861  Hydrophilic surface: 90.824
 
 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


MMs03269937
PUBCHEM-ZINC05442025