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CHEMBRIDGE-ZINC03683517

 MMsINC code: MMs00754327
Type: Neutral
Formula: C16H31N3O
SMILES:   O=C(N(CC)CC)C1CCCN(C1)C1CCN(CC1)C
InChI:   InChI=1/C16H31N3O/c1-4-18(5-2)16(20)14-7-6-10-19(13-14)15-8-11-17(3)12-9-15/h14-15H,4-13H2,1-3H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=33.7689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.444 g/mol  logS: -0.96856  SlogP: 1.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895371  Sterimol/B1: 2.2204  Sterimol/B2: 3.66522  Sterimol/B3: 4.29124
  Sterimol/B4: 6.25493  Sterimol/L: 16.2247 
 
 Surface and Volume Properties
  Accessible surface: 550.932  Positive charged surface: 460.613  Negative charged surface: 90.3188  Volume: 309.125
  Hydrophobic surface: 480.867  Hydrophilic surface: 70.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00754328
CHEMBRIDGE-ZINC03683517