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IBS-ZINC06659766

 MMsINC code: MMs01960099
Type: Neutral
Formula: C20H21N3O4
SMILES:   o1c2c(nc1-c1cc(NC(=O)NC(C(CC)C)C(O)=O)ccc1)cccc2
InChI:   InChI=1/C20H21N3O4/c1-3-12(2)17(19(24)25)23-20(26)21-14-8-6-7-13(11-14)18-22-15-9-4-5-10-16(15)27-18/h4-12,17H,3H2,1-2H3,(H,24,25)(H2,21,23,26)/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -5.98567  SlogP: 4.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761658  Sterimol/B1: 2.49868  Sterimol/B2: 3.54184  Sterimol/B3: 7.3769
  Sterimol/B4: 8.65928  Sterimol/L: 17.6676 
 
 Surface and Volume Properties
  Accessible surface: 654.395  Positive charged surface: 392.578  Negative charged surface: 261.817  Volume: 347.75
  Hydrophobic surface: 450.193  Hydrophilic surface: 204.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01960100
IBS-ZINC06659766