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IBS-ZINC02113938

 MMsINC code: MMs01788265
Type: Neutral
Formula: C22H20N4O2
SMILES:   O=C1NC(Cc2c3c([nH]c2)cccc3)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -4.32306  SlogP: 2.41754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456899  Sterimol/B1: 2.87828  Sterimol/B2: 2.92128  Sterimol/B3: 3.54403
  Sterimol/B4: 5.68492  Sterimol/L: 19.5926 
 
 Surface and Volume Properties
  Accessible surface: 614.179  Positive charged surface: 343.383  Negative charged surface: 262.81  Volume: 353.375
  Hydrophobic surface: 419.545  Hydrophilic surface: 194.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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: no related molecules available.