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ENAMINE-ZINC04513337

 MMsINC code: MMs01544352
Type: Neutral
Formula: C17H29N3O3
SMILES:   O=C1N(CC(=O)NCCC(C)C)C(=O)NC12CCC(CC2)CC
InChI:   InChI=1/C17H29N3O3/c1-4-13-5-8-17(9-6-13)15(22)20(16(23)19-17)11-14(21)18-10-7-12(2)3/h12-13H,4-11H2,1-3H3,(H,18,21)(H,19,23)/t13-,17-

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Potential Energy
Epot(MMFF94)=27.4066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -4.26806  SlogP: 2.0395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582435  Sterimol/B1: 2.4732  Sterimol/B2: 3.09977  Sterimol/B3: 4.24458
  Sterimol/B4: 7.33289  Sterimol/L: 18.5748 
 
 Surface and Volume Properties
  Accessible surface: 605.413  Positive charged surface: 445.649  Negative charged surface: 159.764  Volume: 327.75
  Hydrophobic surface: 413.032  Hydrophilic surface: 192.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.