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CHEMBLOCK-ZINC04621014

 MMsINC code: MMs00563012
Type: Tautomer
Formula: C20H23N3O4
SMILES:   O=C1CCC\C(=N/CCc2[nH]c3c(n2)cccc3)\C1C(=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/h2-3,5-6,20H,4,7-12H2,1H3,(H,22,23)/b21-15+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -2.80319  SlogP: 2.43787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0234649  Sterimol/B1: 2.32694  Sterimol/B2: 2.71579  Sterimol/B3: 3.23751
  Sterimol/B4: 9.8072  Sterimol/L: 20.1929 
 
 Surface and Volume Properties
  Accessible surface: 674.19  Positive charged surface: 471.496  Negative charged surface: 202.694  Volume: 355
  Hydrophobic surface: 535.349  Hydrophilic surface: 138.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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