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


IBS-ZINC01243792

 MMsINC code: MMs01763426
Type: Neutral
Formula: C27H26N4O4
SMILES:   O(CC)c1ccc(cc1)C(=O)NCC(=O)N\N=C\1/c2c(N(CCc3ccccc3)C/1=O)cc
cc2
InChI:   InChI=1/C27H26N4O4/c1-2-35-21-14-12-20(13-15-21)26(33)28-18-24(32)29-30-25-22-10-6-7-11-23(22)31(27(25)34)17-16-19-8-4-3-5-9-19/h3-15H,2,16-18H2,1H3,(H,28,33)(H,29,32)/b30-25+

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)=160.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.529 g/mol  logS: -6.46142  SlogP: 2.92487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0064903  Sterimol/B1: 2.52119  Sterimol/B2: 3.0059  Sterimol/B3: 3.25642
  Sterimol/B4: 8.82707  Sterimol/L: 26.3422 
 
 Surface and Volume Properties
  Accessible surface: 821.906  Positive charged surface: 473.779  Negative charged surface: 348.127  Volume: 450.5
  Hydrophobic surface: 636.849  Hydrophilic surface: 185.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.