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PUBCHEM-ZINC06567625

 MMsINC code: MMs03801613
Type: Neutral
Formula: C22H14N4
SMILES:   [nH]1c2\C=C\3/NC4=C(C5=N\C(=C/C6=N\C(=C/c1cc2)\C=C6)\C=C5)C=
CC4=C/3
InChI:   InChI=1/C22H14N4/c1-7-20-21-8-6-18(25-21)11-16-3-2-14(23-16)10-15-4-5-17(24-15)12-19-9-13(1)22(20)26-19/h1-12,24,26H/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,21-20-

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Potential Energy
Epot(MMFF94)=148.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.382 g/mol  logS: -5.77238  SlogP: 3.9691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00388632  Sterimol/B1: 2.13301  Sterimol/B2: 2.38595  Sterimol/B3: 4.88118
  Sterimol/B4: 7.74713  Sterimol/L: 13.4924 
 
 Surface and Volume Properties
  Accessible surface: 540.865  Positive charged surface: 287.172  Negative charged surface: 247.542  Volume: 324.75
  Hydrophobic surface: 509.601  Hydrophilic surface: 31.264
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.