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ANALYTICONDISCOVERY-ZINC03838847

 MMsINC code: MMs00026227
Type: Neutral
Formula: C16H28N4O5
SMILES:   OC1C(NC(=O)CNC)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C16H28N4O5/c1-8(2)4-11(15(17)24)20-16(25)9-5-10(14(23)12(21)6-9)19-13(22)7-18-3/h5,8,10-12,14,18,21,23H,4,6-7H2,1-3H3,(H2,17,24)(H,19,22)(H,20,25)/t10-,11-,12-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=77.5208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.423 g/mol  logS: -1.68169  SlogP: -2.2413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142456  Sterimol/B1: 2.57369  Sterimol/B2: 3.95077  Sterimol/B3: 5.63764
  Sterimol/B4: 7.94415  Sterimol/L: 16.1414 
 
 Surface and Volume Properties
  Accessible surface: 645.438  Positive charged surface: 473.238  Negative charged surface: 172.2  Volume: 339.375
  Hydrophobic surface: 324.151  Hydrophilic surface: 321.287
 
 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.