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MICROSOURCE-ZINC02391110

 MMsINC code: MMs02187945
Type: Neutral
Formula: C17H31N3O4
SMILES:   OC(=O)C(NC(=O)C1N(CCC1)C(=O)C(N)C(CC)C)C(CC)C
InChI:   InChI=1/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t10-,11-,12+,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.452 g/mol  logS: -2.56121  SlogP: 0.9663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753649  Sterimol/B1: 2.60738  Sterimol/B2: 3.08682  Sterimol/B3: 5.21701
  Sterimol/B4: 7.73635  Sterimol/L: 17.9318 
 
 Surface and Volume Properties
  Accessible surface: 612.381  Positive charged surface: 445.257  Negative charged surface: 167.124  Volume: 344.625
  Hydrophobic surface: 384.095  Hydrophilic surface: 228.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.