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CHEMBRIDGE-ZINC04421737

MMsINC code: MMs00769304

Type: Neutral
Formula: C24H20N2O2
SMILES:   O=C(\C=C\c1ccc(cc1)\C=C\C(=O)c1cc(N)ccc1)c1cc(N)ccc1
InChI:   InChI=1/C24H20N2O2/c25-21-5-1-3-19(15-21)23(27)13-11-17-7-9-18(10-8-17)12-14-24(28)20-4-2-6-22(26)16-20/h1-16H,25-26H2/b13-11+,14-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.436 g/mol  logS: -5.9839  SlogP: 4.6432  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.29713e-07  Sterimol/B1: 2.10185  Sterimol/B2: 2.10311  Sterimol/B3: 2.42523
  Sterimol/B4: 8.48989  Sterimol/L: 22.3089 
 
 Surface and Volume Properties
  Accessible surface: 684.627  Positive charged surface: 352.335  Negative charged surface: 332.292  Volume: 371.375
  Hydrophobic surface: 494.115  Hydrophilic surface: 190.512
 
 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.