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CHEMBLOCK-ZINC04619029

 MMsINC code: MMs00562560
Type: Neutral
Formula: C20H23N3O6
SMILES:   O1C(CO)C(OC(=O)C(C)C)CC1N1C=CC(=NC1=O)NC(=O)c1ccccc1
InChI:   InChI=1/C20H23N3O6/c1-12(2)19(26)29-14-10-17(28-15(14)11-24)23-9-8-16(22-20(23)27)21-18(25)13-6-4-3-5-7-13/h3-9,12,14-15,17,24H,10-11H2,1-2H3,(H,21,22,25,27)/t14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.419 g/mol  logS: -3.54755  SlogP: 1.4393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485478  Sterimol/B1: 2.15823  Sterimol/B2: 3.98494  Sterimol/B3: 4.05409
  Sterimol/B4: 9.08129  Sterimol/L: 20.1661 
 
 Surface and Volume Properties
  Accessible surface: 680.117  Positive charged surface: 427.698  Negative charged surface: 252.419  Volume: 369.125
  Hydrophobic surface: 467.368  Hydrophilic surface: 212.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.