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ENAMINE-ZINC03592613

 MMsINC code: MMs01519190
Type: Neutral
Formula: C16H27N3O3
SMILES:   O=C1N(CC(=O)NC(CCC)C)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C16H27N3O3/c1-4-5-12(3)17-13(20)10-19-14(21)16(18-15(19)22)8-6-11(2)7-9-16/h11-12H,4-10H2,1-3H3,(H,17,20)(H,18,22)/t11-,12-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=14.8529 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: 0.0692428  Sterimol/B1: 2.5644  Sterimol/B2: 3.58792  Sterimol/B3: 4.28333
  Sterimol/B4: 6.32062  Sterimol/L: 17.7034 
 
 Surface and Volume Properties
  Accessible surface: 582.198  Positive charged surface: 415.496  Negative charged surface: 166.701  Volume: 312.125
  Hydrophobic surface: 400.273  Hydrophilic surface: 181.925
 
 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.