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PUBCHEM-ZINC05659810

MMsINC code: MMs03338830

Type: Neutral
Formula: C22H20N4
SMILES:   n1c(Nc2ccccc2C)c2c(nc1Nc1ccccc1C)cccc2
InChI:   InChI=1/C22H20N4/c1-15-9-3-6-12-18(15)23-21-17-11-5-8-14-20(17)25-22(26-21)24-19-13-7-4-10-16(19)2/h3-14H,1-2H3,(H2,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.3766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.43 g/mol  logS: -6.609  SlogP: 5.73384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310675  Sterimol/B1: 2.26229  Sterimol/B2: 3.62644  Sterimol/B3: 5.95544
  Sterimol/B4: 7.08842  Sterimol/L: 15.894 
 
 Surface and Volume Properties
  Accessible surface: 606.311  Positive charged surface: 347.694  Negative charged surface: 253.062  Volume: 345.5
  Hydrophobic surface: 564.005  Hydrophilic surface: 42.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.