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ASINEX-ZINC00079447

 MMsINC code: MMs00070836
Type: Neutral
Formula: C17H28N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)N1CCN(CC1)CC)C
InChI:   InChI=1/C17H28N6O2/c1-5-21-8-10-22(11-9-21)16-18-14-13(23(16)7-6-12(2)3)15(24)19-17(25)20(14)4/h12H,5-11H2,1-4H3,(H,19,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.451 g/mol  logS: -3.25683  SlogP: 1.6371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114268  Sterimol/B1: 2.4435  Sterimol/B2: 4.81831  Sterimol/B3: 5.5196
  Sterimol/B4: 8.08159  Sterimol/L: 15.5233 
 
 Surface and Volume Properties
  Accessible surface: 614.18  Positive charged surface: 484.272  Negative charged surface: 129.907  Volume: 347.25
  Hydrophobic surface: 413.769  Hydrophilic surface: 200.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00070837
ASINEX-ZINC00079447