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NIH-ZINC05612804

 MMsINC code: MMs02536875
Type: Neutral
Formula: C17H30N2O
SMILES:   O=C(N1CCCC1)C1CCN(CC1)CC1CCCCC1
InChI:   InChI=1/C17H30N2O/c20-17(19-10-4-5-11-19)16-8-12-18(13-9-16)14-15-6-2-1-3-7-15/h15-16H,1-14H2

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Potential Energy
Epot(MMFF94)=27.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.44 g/mol  logS: -2.59062  SlogP: 2.9011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809556  Sterimol/B1: 3.02446  Sterimol/B2: 3.34839  Sterimol/B3: 4.48263
  Sterimol/B4: 5.41964  Sterimol/L: 16.5645 
 
 Surface and Volume Properties
  Accessible surface: 551.305  Positive charged surface: 455.935  Negative charged surface: 95.3704  Volume: 303.5
  Hydrophobic surface: 523.002  Hydrophilic surface: 28.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02536876
NIH-ZINC05612804