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PUBCHEM-ZINC01467733

 MMsINC code: MMs02810190
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C(NC(C(=O)NNc1ccncc1)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H22N4O2/c1-16(21(27)26-25-19-12-14-23-15-13-19)24-22(28)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-16,20H,1H3,(H,23,25)(H,24,28)(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -3.99773  SlogP: 2.8615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709189  Sterimol/B1: 2.20652  Sterimol/B2: 2.50223  Sterimol/B3: 5.70132
  Sterimol/B4: 8.55419  Sterimol/L: 18.6884 
 
 Surface and Volume Properties
  Accessible surface: 667.834  Positive charged surface: 413.795  Negative charged surface: 254.039  Volume: 367.375
  Hydrophobic surface: 553.969  Hydrophilic surface: 113.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.