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PUBCHEM-ZINC04774862

MMsINC code: MMs03169467

Type: Neutral
Formula: C28H20N2
SMILES:   n1c2c(cccc2)c(cc1)\C=C\c1ccc(cc1)\C=C\c1c2c(ncc1)cccc2
InChI:   InChI=1/C28H20N2/c1-3-7-27-25(5-1)23(17-19-29-27)15-13-21-9-11-22(12-10-21)14-16-24-18-20-30-28-8-4-2-6-26(24)28/h1-20H/b15-13+,16-14+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=140.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.482 g/mol  logS: -8.31032  SlogP: 7.1238  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.97354e-07  Sterimol/B1: 2.09886  Sterimol/B2: 2.1132  Sterimol/B3: 2.44816
  Sterimol/B4: 8.43417  Sterimol/L: 20.9616 
 
 Surface and Volume Properties
  Accessible surface: 694.707  Positive charged surface: 367.433  Negative charged surface: 316.203  Volume: 393.5
  Hydrophobic surface: 652.892  Hydrophilic surface: 41.815
 
 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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.