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ENAMINE-ZINC05938672

 MMsINC code: MMs01647738
Type: Neutral
Formula: C17H33N3O2
SMILES:   O=C(NC1CCCCCCC1)CN(CC(=O)NC(C)C)CC
InChI:   InChI=1/C17H33N3O2/c1-4-20(12-16(21)18-14(2)3)13-17(22)19-15-10-8-6-5-7-9-11-15/h14-15H,4-13H2,1-3H3,(H,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=123.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.47 g/mol  logS: -3.31678  SlogP: 2.062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835963  Sterimol/B1: 2.4762  Sterimol/B2: 3.34811  Sterimol/B3: 4.61765
  Sterimol/B4: 8.26255  Sterimol/L: 16.6359 
 
 Surface and Volume Properties
  Accessible surface: 615.917  Positive charged surface: 476.946  Negative charged surface: 138.971  Volume: 333.75
  Hydrophobic surface: 491.48  Hydrophilic surface: 124.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.