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PUBCHEM-ZINC05591586

 MMsINC code: MMs03316134
Type: Neutral
Formula: C16H33N3O
SMILES:   O=C(NC1CCCCC1)NC(CCCN(CC)CC)C
InChI:   InChI=1/C16H33N3O/c1-4-19(5-2)13-9-10-14(3)17-16(20)18-15-11-7-6-8-12-15/h14-15H,4-13H2,1-3H3,(H2,17,18,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.65725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.46 g/mol  logS: -2.35853  SlogP: 3.1288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0607785  Sterimol/B1: 2.22056  Sterimol/B2: 3.05311  Sterimol/B3: 3.86068
  Sterimol/B4: 9.31664  Sterimol/L: 17.1943 
 
 Surface and Volume Properties
  Accessible surface: 613.584  Positive charged surface: 488.083  Negative charged surface: 125.501  Volume: 323.625
  Hydrophobic surface: 499.421  Hydrophilic surface: 114.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03316135
PUBCHEM-ZINC05591586