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ASINEX-ZINC04721740

 MMsINC code: MMs00365806
Type: Neutral
Formula: C17H28N6O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COC(C)C)N1CCN(CC1)C)C
InChI:   InChI=1/C17H28N6O4/c1-11(2)27-10-12(24)9-23-13-14(21(4)17(26)19-15(13)25)18-16(23)22-7-5-20(3)6-8-22/h11-12,24H,5-10H2,1-4H3,(H,19,25,26)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.449 g/mol  logS: -1.96472  SlogP: -0.0132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916435  Sterimol/B1: 3.39564  Sterimol/B2: 3.70481  Sterimol/B3: 6.57191
  Sterimol/B4: 7.54258  Sterimol/L: 16.0336 
 
 Surface and Volume Properties
  Accessible surface: 651.923  Positive charged surface: 529.208  Negative charged surface: 122.715  Volume: 359.25
  Hydrophobic surface: 441.603  Hydrophilic surface: 210.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00365807
ASINEX-ZINC04721740