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ENAMINE-ZINC02642716

 MMsINC code: MMs01269886
Type: Neutral
Formula: C17H33N3O
SMILES:   O=C(NC1CCCCCCC1)CNCC1N(CCC1)CC
InChI:   InChI=1/C17H33N3O/c1-2-20-12-8-11-16(20)13-18-14-17(21)19-15-9-6-4-3-5-7-10-15/h15-16,18H,2-14H2,1H3,(H,19,21)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=118.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.471 g/mol  logS: -2.80911  SlogP: 2.2894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054083  Sterimol/B1: 2.1576  Sterimol/B2: 3.61662  Sterimol/B3: 3.65155
  Sterimol/B4: 6.8935  Sterimol/L: 16.9362 
 
 Surface and Volume Properties
  Accessible surface: 588.739  Positive charged surface: 478.296  Negative charged surface: 110.443  Volume: 322.125
  Hydrophobic surface: 521.467  Hydrophilic surface: 67.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01269887
ENAMINE-ZINC02642716