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PUBCHEM-ZINC04533597

 MMsINC code: MMs03130749
Type: Neutral
Formula: C17H24N6O4
SMILES:   O=C1NC(CC1)C(=O)NC(Cc1n(cnc1)C)C(=O)N1CCCC1C(=O)N
InChI:   InChI=1/C17H24N6O4/c1-22-9-19-8-10(22)7-12(21-16(26)11-4-5-14(24)20-11)17(27)23-6-2-3-13(23)15(18)25/h8-9,11-13H,2-7H2,1H3,(H2,18,25)(H,20,24)(H,21,26)/t11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=99.8459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.417 g/mol  logS: -1.54625  SlogP: -1.43853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929628  Sterimol/B1: 2.49158  Sterimol/B2: 3.45384  Sterimol/B3: 4.24593
  Sterimol/B4: 8.44925  Sterimol/L: 15.645 
 
 Surface and Volume Properties
  Accessible surface: 596.952  Positive charged surface: 444.803  Negative charged surface: 152.149  Volume: 341.375
  Hydrophobic surface: 377.518  Hydrophilic surface: 219.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.