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IBS-ZINC02286163

 MMsINC code: MMs01823966
Type: Neutral
Formula: C20H18N4O4
SMILES:   O(C)c1ccccc1\C=C\C(=O)NCC(=O)N\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C20H18N4O4/c1-28-16-9-5-2-6-13(16)10-11-17(25)21-12-18(26)23-24-19-14-7-3-4-8-15(14)22-20(19)27/h2-11H,12H2,1H3,(H,21,25)(H,23,26)(H,22,24,27)/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.388 g/mol  logS: -4.91665  SlogP: 1.2972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00174143  Sterimol/B1: 2.37845  Sterimol/B2: 2.37916  Sterimol/B3: 2.57394
  Sterimol/B4: 7.21003  Sterimol/L: 22.2102 
 
 Surface and Volume Properties
  Accessible surface: 679.094  Positive charged surface: 414.967  Negative charged surface: 264.127  Volume: 350.25
  Hydrophobic surface: 475.844  Hydrophilic surface: 203.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.