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ENAMINE-ZINC03305902

MMsINC code: MMs01361113

Type: Neutral
Formula: C28H22N2O2
SMILES:   O(c1cc(N\2Cc3c(cccc3)/C/2=N\C(=O)c2cc(ccc2)C)ccc1)c1ccccc1
InChI:   InChI=1/C28H22N2O2/c1-20-9-7-11-21(17-20)28(31)29-27-26-16-6-5-10-22(26)19-30(27)23-12-8-15-25(18-23)32-24-13-3-2-4-14-24/h2-18H,19H2,1H3/b29-27+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=144.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.496 g/mol  logS: -7.87789  SlogP: 6.66092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610959  Sterimol/B1: 2.26792  Sterimol/B2: 3.51075  Sterimol/B3: 4.469
  Sterimol/B4: 11.3398  Sterimol/L: 17.3173 
 
 Surface and Volume Properties
  Accessible surface: 711.63  Positive charged surface: 399.478  Negative charged surface: 312.152  Volume: 415.25
  Hydrophobic surface: 673.612  Hydrophilic surface: 38.018
 
 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.