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


ENAMINE-ZINC03188673

 MMsINC code: MMs01300341
Type: Neutral
Formula: C28H27N5O4
SMILES:   OCCN(CCO)C(=O)/C(/NC(=O)c1ccccc1)=C/c1cn(nc1-c1cccnc1)-c1ccc
cc1
InChI:   InChI=1/C28H27N5O4/c34-16-14-32(15-17-35)28(37)25(30-27(36)21-8-3-1-4-9-21)18-23-20-33(24-11-5-2-6-12-24)31-26(23)22-10-7-13-29-19-22/h1-13,18-20,34-35H,14-17H2,(H,30,36)/b25-18+

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)=184.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.555 g/mol  logS: -4.82273  SlogP: 2.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874521  Sterimol/B1: 2.82054  Sterimol/B2: 5.52742  Sterimol/B3: 7.35695
  Sterimol/B4: 7.80753  Sterimol/L: 18.8986 
 
 Surface and Volume Properties
  Accessible surface: 756.727  Positive charged surface: 475.746  Negative charged surface: 280.981  Volume: 472.875
  Hydrophobic surface: 613.057  Hydrophilic surface: 143.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.