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PUBCHEM-ZINC06616319

 MMsINC code: MMs03821566
Type: Neutral
Formula: C20H36N4O5
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N1CCC(CC1)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C20H36N4O5/c1-12(2)11-15(23-19(28)29-20(4,5)6)18(27)24-9-7-14(8-10-24)17(26)22-13(3)16(21)25/h12-15H,7-11H2,1-6H3,(H2,21,25)(H,22,26)(H,23,28)/t13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=87.8782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.531 g/mol  logS: -3.53476  SlogP: 1.1544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085811  Sterimol/B1: 2.11754  Sterimol/B2: 3.06674  Sterimol/B3: 6.09077
  Sterimol/B4: 7.76182  Sterimol/L: 20.606 
 
 Surface and Volume Properties
  Accessible surface: 697.223  Positive charged surface: 492.504  Negative charged surface: 204.719  Volume: 406.25
  Hydrophobic surface: 407.842  Hydrophilic surface: 289.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.