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


ENAMINE-ZINC03337042

 MMsINC code: MMs01380534
Type: Neutral
Formula: C25H20N2O2
SMILES:   o1c2c(cc1C(=O)NCC(c1ccccc1)c1c3c([nH]c1)cccc3)cccc2
InChI:   InChI=1/C25H20N2O2/c28-25(24-14-18-10-4-7-13-23(18)29-24)27-15-20(17-8-2-1-3-9-17)21-16-26-22-12-6-5-11-19(21)22/h1-14,16,20,26H,15H2,(H,27,28)/t20-/m0/s1

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)=91.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.447 g/mol  logS: -6.89099  SlogP: 5.476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112551  Sterimol/B1: 2.5429  Sterimol/B2: 4.09693  Sterimol/B3: 4.38961
  Sterimol/B4: 8.45205  Sterimol/L: 18.9256 
 
 Surface and Volume Properties
  Accessible surface: 679.484  Positive charged surface: 367.917  Negative charged surface: 299.689  Volume: 374.625
  Hydrophobic surface: 588.187  Hydrophilic surface: 91.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.