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


ENAMINE-ZINC02632860

 MMsINC code: MMs01263472
Type: Neutral
Formula: C27H20N4O2
SMILES:   O=C(Nc1cc(ccc1)\C=C(\C(=O)Nc1c2c(nccc2)ccc1)/C#N)c1ccc(cc1)C
InChI:   InChI=1/C27H20N4O2/c1-18-10-12-20(13-11-18)26(32)30-22-6-2-5-19(16-22)15-21(17-28)27(33)31-25-9-3-8-24-23(25)7-4-14-29-24/h2-16H,1H3,(H,30,32)(H,31,33)/b21-15+

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)=148.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.483 g/mol  logS: -7.2801  SlogP: 5.3412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00705184  Sterimol/B1: 2.53722  Sterimol/B2: 3.68787  Sterimol/B3: 4.02547
  Sterimol/B4: 7.83992  Sterimol/L: 23.7428 
 
 Surface and Volume Properties
  Accessible surface: 740.072  Positive charged surface: 401.792  Negative charged surface: 333.343  Volume: 416.375
  Hydrophobic surface: 600.253  Hydrophilic surface: 139.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.