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ANALYTICONDISCOVERY-ZINC03838768

 MMsINC code: MMs00026167
Type: Neutral
Formula: C14H24N4O5
SMILES:   OC1C(NC(=O)NCCC)C=C(CC1O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C14H24N4O5/c1-3-4-16-14(23)18-9-5-8(6-10(19)11(9)20)13(22)17-7(2)12(15)21/h5,7,9-11,19-20H,3-4,6H2,1-2H3,(H2,15,21)(H,17,22)(H2,16,18,23)/t7-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=17.6111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.369 g/mol  logS: -1.05274  SlogP: -1.8939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0544887  Sterimol/B1: 2.5874  Sterimol/B2: 3.15356  Sterimol/B3: 3.85222
  Sterimol/B4: 8.23827  Sterimol/L: 18.3164 
 
 Surface and Volume Properties
  Accessible surface: 600.084  Positive charged surface: 423.554  Negative charged surface: 176.529  Volume: 304.25
  Hydrophobic surface: 269.508  Hydrophilic surface: 330.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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.