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PUBCHEM-ZINC06562377

 MMsINC code: MMs03796341
Type: Neutral
Formula: C16H31N3O2
SMILES:   O1CCN(CC1)CCCNCC(=O)NCC1CCCCC1
InChI:   InChI=1/C16H31N3O2/c20-16(18-13-15-5-2-1-3-6-15)14-17-7-4-8-19-9-11-21-12-10-19/h15,17H,1-14H2,(H,18,20)

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Potential Energy
Epot(MMFF94)=54.7068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.443 g/mol  logS: -2.09556  SlogP: 0.9948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277299  Sterimol/B1: 2.71508  Sterimol/B2: 3.16691  Sterimol/B3: 3.69057
  Sterimol/B4: 4.0326  Sterimol/L: 20.8704 
 
 Surface and Volume Properties
  Accessible surface: 615.703  Positive charged surface: 531.622  Negative charged surface: 84.0806  Volume: 318.125
  Hydrophobic surface: 537.948  Hydrophilic surface: 77.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03796342
PUBCHEM-ZINC06562377