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CHEMBLOCK-ZINC04621014

 MMsINC code: MMs00563013
Type: Tautomer
Formula: C20H23N3O4
SMILES:   O=C/1CCC\C(=N/CCc2[nH]c3c(n2)cccc3)\C\1=C(/O)\CCC(OC)=O
InChI:   InChI=1/C20H23N3O4/c1-27-19(26)10-9-17(25)20-15(7-4-8-16(20)24)21-12-11-18-22-13-5-2-3-6-14(13)23-18/h2-3,5-6,25H,4,7-12H2,1H3,(H,22,23)/b20-17-,21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -2.90485  SlogP: 3.06467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.05453  Sterimol/B1: 2.16789  Sterimol/B2: 2.75275  Sterimol/B3: 3.73386
  Sterimol/B4: 11.6634  Sterimol/L: 16.7568 
 
 Surface and Volume Properties
  Accessible surface: 648.219  Positive charged surface: 436.583  Negative charged surface: 211.636  Volume: 349.25
  Hydrophobic surface: 499.89  Hydrophilic surface: 148.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00563010
CHEMBLOCK-ZINC04621014