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


ENAMINE-ZINC02635811

 MMsINC code: MMs01265487
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(C(=O)CCc1ccccc1)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C25H24N2O3/c1-2-27-22-11-7-6-10-20(22)21-16-19(13-14-23(21)27)26-24(28)17-30-25(29)15-12-18-8-4-3-5-9-18/h3-11,13-14,16H,2,12,15,17H2,1H3,(H,26,28)

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)=83.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -6.06423  SlogP: 5.19527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.021569  Sterimol/B1: 3.07685  Sterimol/B2: 4.20116  Sterimol/B3: 4.31915
  Sterimol/B4: 7.23042  Sterimol/L: 22.0782 
 
 Surface and Volume Properties
  Accessible surface: 722.291  Positive charged surface: 427.863  Negative charged surface: 283.372  Volume: 398
  Hydrophobic surface: 613.831  Hydrophilic surface: 108.46
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.