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


ENAMINE-ZINC03314069

 MMsINC code: MMs01365802
Type: Neutral
Formula: C26H26N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NCC=C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H26N2O2/c1-2-18-27-25(29)23(19-20-12-6-3-7-13-20)28-26(30)24(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h2-17,23-24H,1,18-19H2,(H,27,29)(H,28,30)/t23-/m1/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)=121.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.73311  SlogP: 3.84817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12679  Sterimol/B1: 3.48611  Sterimol/B2: 5.04653  Sterimol/B3: 6.80151
  Sterimol/B4: 7.19109  Sterimol/L: 17.4288 
 
 Surface and Volume Properties
  Accessible surface: 683.483  Positive charged surface: 418.618  Negative charged surface: 264.865  Volume: 407
  Hydrophobic surface: 577.659  Hydrophilic surface: 105.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.