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PUBCHEM-ZINC05763230

 MMsINC code: MMs03376513
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)=115.125 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: 0.165147  Sterimol/B1: 2.49189  Sterimol/B2: 2.81251  Sterimol/B3: 5.82413
  Sterimol/B4: 7.00242  Sterimol/L: 14.375 
 
 Surface and Volume Properties
  Accessible surface: 584.257  Positive charged surface: 515.323  Negative charged surface: 68.9339  Volume: 329.875
  Hydrophobic surface: 397.288  Hydrophilic surface: 186.969
 
 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


MMs03376514
PUBCHEM-ZINC05763230