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NCID-ZINC01568219

 MMsINC code: MMs02229151
Type: Tautomer
Formula: C22H24N4
SMILES:   n1c2c(ccc3c2ccc2c3nc(cc2N(C)C)C)c(N(C)C)cc1C
InChI:   InChI=1/C22H24N4/c1-13-11-19(25(3)4)17-9-8-16-15(21(17)23-13)7-10-18-20(26(5)6)12-14(2)24-22(16)18/h7-12H,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.462 g/mol  logS: -4.92144  SlogP: 4.68504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409767  Sterimol/B1: 2.17803  Sterimol/B2: 3.57201  Sterimol/B3: 3.57771
  Sterimol/B4: 9.087  Sterimol/L: 15.4388 
 
 Surface and Volume Properties
  Accessible surface: 623.735  Positive charged surface: 481.003  Negative charged surface: 124.324  Volume: 358.875
  Hydrophobic surface: 601.224  Hydrophilic surface: 22.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02229150
NCID-ZINC01568219