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PUBCHEM-ZINC05606834

 MMsINC code: MMs03323171
Type: Neutral
Formula: C13H28N4O6
SMILES:   O1C(CN)C(OC)C(O)C(N)C1OC1C(O)C(O)C(N)CC1N
InChI:   InChI=1/C13H28N4O6/c1-21-12-6(3-14)22-13(7(17)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)=126.724 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: 0.188794  Sterimol/B1: 3.0742  Sterimol/B2: 3.81871  Sterimol/B3: 4.86831
  Sterimol/B4: 6.45393  Sterimol/L: 13.9619 
 
 Surface and Volume Properties
  Accessible surface: 524.783  Positive charged surface: 462.36  Negative charged surface: 62.4229  Volume: 306.375
  Hydrophobic surface: 247.547  Hydrophilic surface: 277.236
 
 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


MMs03323172
PUBCHEM-ZINC05606834