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FDA-ZINC03830241

 MMsINC code: MMs01726021
Type: Neutral
Formula: C15H32N4O5
SMILES:   O1C(OC2C(N)C(O)C(OC)C(NC)C2O)C(N)CCC1C(N)C
InChI:   InChI=1/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7-,8-,9+,10+,11-,12-,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.444 g/mol  logS: 0.63644  SlogP: -2.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131895  Sterimol/B1: 3.09201  Sterimol/B2: 3.12561  Sterimol/B3: 4.25665
  Sterimol/B4: 7.59743  Sterimol/L: 13.8945 
 
 Surface and Volume Properties
  Accessible surface: 555.977  Positive charged surface: 493.268  Negative charged surface: 62.7085  Volume: 335.375
  Hydrophobic surface: 359.629  Hydrophilic surface: 196.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01726022
FDA-ZINC03830241