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IBS-ZINC05500891

 MMsINC code: MMs01954162
Type: Neutral
Formula: C20H18N4O5
SMILES:   O1CCOc2c1cc(cc2)C(=O)NCC(=O)N\N=C/1\c2c(N(C)C\1=O)cccc2
InChI:   InChI=1/C20H18N4O5/c1-24-14-5-3-2-4-13(14)18(20(24)27)23-22-17(25)11-21-19(26)12-6-7-15-16(10-12)29-9-8-28-15/h2-7,10H,8-9,11H2,1H3,(H,21,26)(H,22,25)/b23-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.387 g/mol  logS: -4.50406  SlogP: 0.6845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00569923  Sterimol/B1: 2.85347  Sterimol/B2: 3.0812  Sterimol/B3: 3.09749
  Sterimol/B4: 7.01124  Sterimol/L: 21.4442 
 
 Surface and Volume Properties
  Accessible surface: 661.383  Positive charged surface: 425.922  Negative charged surface: 235.461  Volume: 351.375
  Hydrophobic surface: 481.959  Hydrophilic surface: 179.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.