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ANALYTICONDISCOVERY-ZINC03838745

 MMsINC code: MMs00026151
Type: Neutral
Formula: C13H24N4O6
SMILES:   OC1C(NC(=O)NCCC)CC(O)(CC1O)C(=O)NCC(=O)N
InChI:   InChI=1/C13H24N4O6/c1-2-3-15-12(22)17-7-4-13(23,5-8(18)10(7)20)11(21)16-6-9(14)19/h7-8,10,18,20,23H,2-6H2,1H3,(H2,14,19)(H,16,21)(H2,15,17,22)/t7-,8+,10+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=40.5684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.357 g/mol  logS: -0.5292  SlogP: -3.0876  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0383397  Sterimol/B1: 2.81394  Sterimol/B2: 2.9017  Sterimol/B3: 3.73692
  Sterimol/B4: 6.60455  Sterimol/L: 19.8993 
 
 Surface and Volume Properties
  Accessible surface: 593.709  Positive charged surface: 441.686  Negative charged surface: 152.023  Volume: 297.25
  Hydrophobic surface: 255.29  Hydrophilic surface: 338.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.