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PUBCHEM-ZINC05624761

 MMsINC code: MMs03327276
Type: Neutral
Formula: C16H28N2O
SMILES:   O=C(NCCC=1CCCCC=1)CNC1CCCCC1
InChI:   InChI=1/C16H28N2O/c19-16(13-18-15-9-5-2-6-10-15)17-12-11-14-7-3-1-4-8-14/h7,15,18H,1-6,8-13H2,(H,17,19)

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Potential Energy
Epot(MMFF94)=32.2952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.413 g/mol  logS: -2.96854  SlogP: 2.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360108  Sterimol/B1: 3.18782  Sterimol/B2: 3.40452  Sterimol/B3: 3.67582
  Sterimol/B4: 4.08347  Sterimol/L: 19.0027 
 
 Surface and Volume Properties
  Accessible surface: 568.262  Positive charged surface: 450.297  Negative charged surface: 117.965  Volume: 289.25
  Hydrophobic surface: 489.333  Hydrophilic surface: 78.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03327277
PUBCHEM-ZINC05624761