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ENAMINE-ZINC03369186

 MMsINC code: MMs01400665
Type: Neutral
Formula: C16H27N3O2
SMILES:   O=C1N(CN2CCCCC2C)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C16H27N3O2/c1-12-6-8-16(9-7-12)14(20)19(15(21)17-16)11-18-10-4-3-5-13(18)2/h12-13H,3-11H2,1-2H3,(H,17,21)/t12-,13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=16.7397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.411 g/mol  logS: -2.7056  SlogP: 2.319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134901  Sterimol/B1: 2.67234  Sterimol/B2: 3.32858  Sterimol/B3: 4.18146
  Sterimol/B4: 6.77022  Sterimol/L: 14.295 
 
 Surface and Volume Properties
  Accessible surface: 522.654  Positive charged surface: 402.696  Negative charged surface: 119.958  Volume: 295
  Hydrophobic surface: 408.551  Hydrophilic surface: 114.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.