logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03648185

 MMsINC code: MMs03033405
Type: Neutral
Formula: C27H24N2O2
SMILES:   O(CCn1cc(c2c1cccc2)\C=C\1/c2c(NC/1=O)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C27H24N2O2/c1-18-11-12-21(15-19(18)2)31-14-13-29-17-20(22-7-4-6-10-26(22)29)16-24-23-8-3-5-9-25(23)28-27(24)30/h3-12,15-17H,13-14H2,1-2H3,(H,28,30)/b24-16+

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=123.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.501 g/mol  logS: -6.96915  SlogP: 6.09624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944168  Sterimol/B1: 3.5198  Sterimol/B2: 5.22813  Sterimol/B3: 5.77767
  Sterimol/B4: 7.40752  Sterimol/L: 18.1075 
 
 Surface and Volume Properties
  Accessible surface: 715.783  Positive charged surface: 415.457  Negative charged surface: 296.214  Volume: 409
  Hydrophobic surface: 622.475  Hydrophilic surface: 93.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.