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ANALYTICONDISCOVERY-ZINC03838838

 MMsINC code: MMs00026216
Type: Neutral
Formula: C14H24N4O5
SMILES:   OC1C(NC(=O)C(NC)C)C=C(CC1O)C(=O)NCCC(=O)N
InChI:   InChI=1/C14H24N4O5/c1-7(16-2)13(22)18-9-5-8(6-10(19)12(9)21)14(23)17-4-3-11(15)20/h5,7,9-10,12,16,19,21H,3-4,6H2,1-2H3,(H2,15,20)(H,17,23)(H,18,22)/t7-,9+,10+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=48.1312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.369 g/mol  logS: -0.3314  SlogP: -2.8774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063942  Sterimol/B1: 2.17418  Sterimol/B2: 2.7364  Sterimol/B3: 5.01085
  Sterimol/B4: 7.19247  Sterimol/L: 18.3565 
 
 Surface and Volume Properties
  Accessible surface: 600.126  Positive charged surface: 444.007  Negative charged surface: 156.119  Volume: 304.5
  Hydrophobic surface: 286.456  Hydrophilic surface: 313.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.