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NCID-ZINC04974267

 MMsINC code: MMs02422256
Type: Neutral
Formula: C16H33N3O2
SMILES:   O=C(NCCCCCCNCCCCCCNC(=O)C)C
InChI:   InChI=1/C16H33N3O2/c1-15(20)18-13-9-5-3-7-11-17-12-8-4-6-10-14-19-16(2)21/h17H,3-14H2,1-2H3,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=-4.44425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.459 g/mol  logS: -1.3315  SlogP: 1.969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00889637  Sterimol/B1: 2.4375  Sterimol/B2: 2.44279  Sterimol/B3: 2.51907
  Sterimol/B4: 3.80692  Sterimol/L: 26.875 
 
 Surface and Volume Properties
  Accessible surface: 689.927  Positive charged surface: 542.831  Negative charged surface: 147.096  Volume: 336.5
  Hydrophobic surface: 557.472  Hydrophilic surface: 132.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02422257
NCID-ZINC04974267