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ENAMINE-ZINC04469419

 MMsINC code: MMs01539801
Type: Neutral
Formula: C16H27N3O3
SMILES:   O=C1N(CC(=O)NC(C(C)C)C)C(=O)NC12CCCCCC2
InChI:   InChI=1/C16H27N3O3/c1-11(2)12(3)17-13(20)10-19-14(21)16(18-15(19)22)8-6-4-5-7-9-16/h11-12H,4-10H2,1-3H3,(H,17,20)(H,18,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=67.1121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.41 g/mol  logS: -3.25138  SlogP: 1.7919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794245  Sterimol/B1: 3.11436  Sterimol/B2: 3.32103  Sterimol/B3: 4.66526
  Sterimol/B4: 4.73425  Sterimol/L: 16.9176 
 
 Surface and Volume Properties
  Accessible surface: 556.58  Positive charged surface: 384.174  Negative charged surface: 172.406  Volume: 307.625
  Hydrophobic surface: 390.497  Hydrophilic surface: 166.083
 
 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.