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ANALYTICONDISCOVERY-ZINC03840174

 MMsINC code: MMs00027056
Type: Neutral
Formula: C19H28N4O6
SMILES:   OC1C(NC(=O)c2cccnc2)CC(O)(CC1O)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C19H28N4O6/c1-10(2)6-12(16(20)26)23-18(28)19(29)7-13(15(25)14(24)8-19)22-17(27)11-4-3-5-21-9-11/h3-5,9-10,12-15,24-25,29H,6-8H2,1-2H3,(H2,20,26)(H,22,27)(H,23,28)/t12-,13+,14-,15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.455 g/mol  logS: -2.22818  SlogP: -1.5571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878587  Sterimol/B1: 2.37547  Sterimol/B2: 4.19164  Sterimol/B3: 4.27499
  Sterimol/B4: 8.79165  Sterimol/L: 18.2323 
 
 Surface and Volume Properties
  Accessible surface: 678.034  Positive charged surface: 477.552  Negative charged surface: 200.482  Volume: 375
  Hydrophobic surface: 374.849  Hydrophilic surface: 303.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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.