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ANALYTICONDISCOVERY-ZINC03838818

 MMsINC code: MMs00026200
Type: Neutral
Formula: C14H24N4O5
SMILES:   OC1C(NC(=O)C(NC)C)C=C(CC1O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C14H24N4O5/c1-6(12(15)21)17-14(23)8-4-9(11(20)10(19)5-8)18-13(22)7(2)16-3/h4,6-7,9-11,16,19-20H,5H2,1-3H3,(H2,15,21)(H,17,23)(H,18,22)/t6-,7+,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=65.7994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.369 g/mol  logS: -0.77669  SlogP: -2.879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714063  Sterimol/B1: 2.2073  Sterimol/B2: 2.78508  Sterimol/B3: 4.32302
  Sterimol/B4: 7.92607  Sterimol/L: 17.4337 
 
 Surface and Volume Properties
  Accessible surface: 591.142  Positive charged surface: 420.554  Negative charged surface: 170.588  Volume: 304.5
  Hydrophobic surface: 269.423  Hydrophilic surface: 321.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.