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PUBCHEM-ZINC04533596

 MMsINC code: MMs03130748
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)=98.2243 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: 0.132079  Sterimol/B1: 2.50597  Sterimol/B2: 3.94265  Sterimol/B3: 6.09308
  Sterimol/B4: 6.59336  Sterimol/L: 15.8204 
 
 Surface and Volume Properties
  Accessible surface: 578.562  Positive charged surface: 433.337  Negative charged surface: 145.225  Volume: 341.625
  Hydrophobic surface: 353.445  Hydrophilic surface: 225.117
 
 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.