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NCID-ZINC01755233

 MMsINC code: MMs02364269
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H22N4O2/c27-21(23-11-9-15-13-25-19-7-3-1-5-17(15)19)22(28)24-12-10-16-14-26-20-8-4-2-6-18(16)20/h1-8,13-14,25-26H,9-12H2,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.17422  SlogP: 2.66674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207086  Sterimol/B1: 2.54657  Sterimol/B2: 3.09962  Sterimol/B3: 3.53434
  Sterimol/B4: 6.98651  Sterimol/L: 21.89 
 
 Surface and Volume Properties
  Accessible surface: 687.95  Positive charged surface: 419.147  Negative charged surface: 260.262  Volume: 367.625
  Hydrophobic surface: 488.502  Hydrophilic surface: 199.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.