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ENAMINE-ZINC06206302

 MMsINC code: MMs01659721
Type: Tautomer
Formula: C17H31N3O3
SMILES:   O(CC)C(=O)N1CCN(CC1)C(=O)CNC1CCCC(C)C1C
InChI:   InChI=1/C17H31N3O3/c1-4-23-17(22)20-10-8-19(9-11-20)16(21)12-18-15-7-5-6-13(2)14(15)3/h13-15,18H,4-12H2,1-3H3/t13-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=66.8039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.453 g/mol  logS: -2.23164  SlogP: 1.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493974  Sterimol/B1: 1.98664  Sterimol/B2: 3.74059  Sterimol/B3: 4.15677
  Sterimol/B4: 7.34994  Sterimol/L: 18.0897 
 
 Surface and Volume Properties
  Accessible surface: 612.957  Positive charged surface: 484.389  Negative charged surface: 128.568  Volume: 335.625
  Hydrophobic surface: 476.644  Hydrophilic surface: 136.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01659720
ENAMINE-ZINC06206302