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PUBCHEM-ZINC05763264

 MMsINC code: MMs03376578
Type: Neutral
Formula: C15H32N4O4
SMILES:   O1C(OC2C(O)C(NC)C(OC)CC2N)C(N)CCC1C(N)C
InChI:   InChI=1/C15H32N4O4/c1-7(16)10-5-4-8(17)15(22-10)23-14-9(18)6-11(21-3)12(19-2)13(14)20/h7-15,19-20H,4-6,16-18H2,1-3H3/t7-,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)=113.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.445 g/mol  logS: 0.23213  SlogP: -1.7539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150127  Sterimol/B1: 2.47369  Sterimol/B2: 3.12077  Sterimol/B3: 4.91901
  Sterimol/B4: 8.13743  Sterimol/L: 13.4965 
 
 Surface and Volume Properties
  Accessible surface: 565.38  Positive charged surface: 493.091  Negative charged surface: 72.2894  Volume: 331.625
  Hydrophobic surface: 368.485  Hydrophilic surface: 196.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03376579
PUBCHEM-ZINC05763264