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ANALYTICONDISCOVERY-ZINC03839689

 MMsINC code: MMs00026724
Type: Neutral
Formula: C17H30N4O5
SMILES:   OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C17H30N4O5/c1-8(2)5-12(19-4)17(26)21-11-6-10(7-13(22)14(11)23)16(25)20-9(3)15(18)24/h6,8-9,11-14,19,22-23H,5,7H2,1-4H3,(H2,18,24)(H,20,25)(H,21,26)/t9-,11-,12+,13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=72.3491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.45 g/mol  logS: -2.0089  SlogP: -1.8528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104983  Sterimol/B1: 1.9982  Sterimol/B2: 3.74259  Sterimol/B3: 4.71391
  Sterimol/B4: 9.55173  Sterimol/L: 17.386 
 
 Surface and Volume Properties
  Accessible surface: 667.527  Positive charged surface: 481.693  Negative charged surface: 185.834  Volume: 357.25
  Hydrophobic surface: 340.419  Hydrophilic surface: 327.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.