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PUBCHEM-ZINC05606657

 MMsINC code: MMs03323094
Type: Neutral
Formula: C13H28N4O6
SMILES:   O1C(CN)C(O)C(OC)C(N)C1OC1C(O)C(O)C(N)CC1N
InChI:   InChI=1/C13H28N4O6/c1-21-12-7(17)13(22-6(3-14)9(12)19)23-11-5(16)2-4(15)8(18)10(11)20/h4-13,18-20H,2-3,14-17H2,1H3/t4-,5+,6+,7+,8-,9-,10-,11+,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.389 g/mol  logS: 1.44354  SlogP: -4.4615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150744  Sterimol/B1: 2.21068  Sterimol/B2: 3.61891  Sterimol/B3: 4.65103
  Sterimol/B4: 8.59413  Sterimol/L: 13.9338 
 
 Surface and Volume Properties
  Accessible surface: 554.886  Positive charged surface: 473.63  Negative charged surface: 81.2562  Volume: 304.875
  Hydrophobic surface: 246.177  Hydrophilic surface: 308.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  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


MMs03323095
PUBCHEM-ZINC05606657