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NCID-ZINC01652943

 MMsINC code: MMs02292046
Type: Neutral
Formula: C23H22N6O
SMILES:   Oc1n[nH]c(C)c1C1C=C(NN=C1NCc1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H22N6O/c1-14-21(23(30)29-26-14)17-11-20(18-13-24-19-10-6-5-9-16(18)19)27-28-22(17)25-12-15-7-3-2-4-8-15/h2-11,13,17,24,27H,12H2,1H3,(H,25,28)(H2,26,29,30)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.47 g/mol  logS: -4.50375  SlogP: 4.00262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104355  Sterimol/B1: 2.56051  Sterimol/B2: 3.56443  Sterimol/B3: 5.46789
  Sterimol/B4: 8.028  Sterimol/L: 18.8122 
 
 Surface and Volume Properties
  Accessible surface: 673.234  Positive charged surface: 388.307  Negative charged surface: 278.707  Volume: 381
  Hydrophobic surface: 472.854  Hydrophilic surface: 200.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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


MMs02292047
NCID-ZINC01652943