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


PUBCHEM-ZINC00702981

 MMsINC code: MMs02731322
Type: Tautomer
Formula: C27H26N4O4
SMILES:   o1c2c(cc1/C(/O)=C/1\C(N(CCCn3ccnc3)C(=O)C\1=O)c1ccc(N(C)C)cc
1)cccc2
InChI:   InChI=1/C27H26N4O4/c1-29(2)20-10-8-18(9-11-20)24-23(25(32)22-16-19-6-3-4-7-21(19)35-22)26(33)27(34)31(24)14-5-13-30-15-12-28-17-30/h3-4,6-12,15-17,24,32H,5,13-14H2,1-2H3/b25-23+/t24-/m0/s1

Download   format file 
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)=110.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.529 g/mol  logS: -5.8826  SlogP: 4.5692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117124  Sterimol/B1: 2.41513  Sterimol/B2: 2.91999  Sterimol/B3: 5.39057
  Sterimol/B4: 12.9805  Sterimol/L: 18.9245 
 
 Surface and Volume Properties
  Accessible surface: 782.686  Positive charged surface: 544.101  Negative charged surface: 233.325  Volume: 452.875
  Hydrophobic surface: 642.893  Hydrophilic surface: 139.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02731319
PUBCHEM-ZINC00702981