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ASINEX-ZINC00625957

 MMsINC code: MMs00142513
Type: Neutral
Formula: C16H27N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COC(C)C)NC(CC)C)C
InChI:   InChI=1/C16H27N5O4/c1-6-10(4)17-15-18-13-12(14(23)19-16(24)20(13)5)21(15)7-11(22)8-25-9(2)3/h9-11,22H,6-8H2,1-5H3,(H,17,18)(H,19,23,24)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.85423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.423 g/mol  logS: -2.64323  SlogP: 1.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979076  Sterimol/B1: 1.969  Sterimol/B2: 2.48929  Sterimol/B3: 5.57693
  Sterimol/B4: 10.5647  Sterimol/L: 15.7333 
 
 Surface and Volume Properties
  Accessible surface: 635.452  Positive charged surface: 468.007  Negative charged surface: 167.445  Volume: 340.5
  Hydrophobic surface: 388.821  Hydrophilic surface: 246.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.