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


ENAMINE-ZINC03213990

 MMsINC code: MMs01308677
Type: Tautomer
Formula: C28H30N4O3
SMILES:   O(C(=O)c1ccc(N\2Cc3c(cccc3)/C/2=N/C(=O)Nc2ccccc2)cc1)CCN(CC)
CC
InChI:   InChI=1/C28H30N4O3/c1-3-31(4-2)18-19-35-27(33)21-14-16-24(17-15-21)32-20-22-10-8-9-13-25(22)26(32)30-28(34)29-23-11-6-5-7-12-23/h5-17H,3-4,18-20H2,1-2H3,(H,29,34)/b30-26-

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)=153.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.573 g/mol  logS: -6.45248  SlogP: 5.4505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100499  Sterimol/B1: 2.31978  Sterimol/B2: 3.66069  Sterimol/B3: 6.02726
  Sterimol/B4: 9.20705  Sterimol/L: 19.031 
 
 Surface and Volume Properties
  Accessible surface: 734.2  Positive charged surface: 486.417  Negative charged surface: 247.783  Volume: 463.25
  Hydrophobic surface: 609.28  Hydrophilic surface: 124.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01308676
ENAMINE-ZINC03213990