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ENAMINE-ZINC03463197

 MMsINC code: MMs01458250
Type: Neutral
Formula: C16H27N3O3
SMILES:   O=C1N(CC(=O)NC(CC)C)C(=O)NC12CCCCCCC2
InChI:   InChI=1/C16H27N3O3/c1-3-12(2)17-13(20)11-19-14(21)16(18-15(19)22)9-7-5-4-6-8-10-16/h12H,3-11H2,1-2H3,(H,17,20)(H,18,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=84.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.41 g/mol  logS: -3.56483  SlogP: 1.936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891489  Sterimol/B1: 3.75807  Sterimol/B2: 3.83376  Sterimol/B3: 4.55723
  Sterimol/B4: 5.38676  Sterimol/L: 16.3543 
 
 Surface and Volume Properties
  Accessible surface: 555.756  Positive charged surface: 395.881  Negative charged surface: 159.876  Volume: 305.625
  Hydrophobic surface: 397.863  Hydrophilic surface: 157.893
 
 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: no related molecules available.