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ENAMINE-ZINC04513333

 MMsINC code: MMs01544350
Type: Neutral
Formula: C16H27N3O3
SMILES:   O=C1N(CC(=O)NC(CC)C)C(=O)NC12CCC(CC2)CC
InChI:   InChI=1/C16H27N3O3/c1-4-11(3)17-13(20)10-19-14(21)16(18-15(19)22)8-6-12(5-2)7-9-16/h11-12H,4-10H2,1-3H3,(H,17,20)(H,18,22)/t11-,12-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=23.5586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.41 g/mol  logS: -3.56483  SlogP: 1.7919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652533  Sterimol/B1: 2.74097  Sterimol/B2: 3.05096  Sterimol/B3: 4.47497
  Sterimol/B4: 6.47961  Sterimol/L: 17.2008 
 
 Surface and Volume Properties
  Accessible surface: 572.793  Positive charged surface: 412.532  Negative charged surface: 160.261  Volume: 310.875
  Hydrophobic surface: 391.615  Hydrophilic surface: 181.178
 
 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.