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BACHEM-ZINC02560683

 MMsINC code: MMs00483822
Type: Neutral
Formula: C16H25N3O6
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ncn(c1)C(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C16H25N3O6/c1-15(2,3)24-13(22)18-11(12(20)21)7-10-8-19(9-17-10)14(23)25-16(4,5)6/h8-9,11H,7H2,1-6H3,(H,18,22)(H,20,21)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.391 g/mol  logS: -2.74368  SlogP: 2.18667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549739  Sterimol/B1: 2.5713  Sterimol/B2: 2.68283  Sterimol/B3: 4.31468
  Sterimol/B4: 8.90611  Sterimol/L: 16.6918 
 
 Surface and Volume Properties
  Accessible surface: 642.219  Positive charged surface: 439.534  Negative charged surface: 202.686  Volume: 332.875
  Hydrophobic surface: 372.592  Hydrophilic surface: 269.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00483823
BACHEM-ZINC02560683