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


IBS-ZINC05462743

 MMsINC code: MMs01950925
Type: Neutral
Formula: C24H31N5O2
SMILES:   O(CC(=O)Nc1cc2nc(n(c2cc1)C)CCN1CCN(CC1)CC)c1ccccc1
InChI:   InChI=1/C24H31N5O2/c1-3-28-13-15-29(16-14-28)12-11-23-26-21-17-19(9-10-22(21)27(23)2)25-24(30)18-31-20-7-5-4-6-8-20/h4-10,17H,3,11-16,18H2,1-2H3,(H,25,30)

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)=120.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.545 g/mol  logS: -3.88408  SlogP: 3.12997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011604  Sterimol/B1: 3.1877  Sterimol/B2: 3.41486  Sterimol/B3: 4.03117
  Sterimol/B4: 4.80871  Sterimol/L: 26.7054 
 
 Surface and Volume Properties
  Accessible surface: 769.158  Positive charged surface: 559.967  Negative charged surface: 209.191  Volume: 423.5
  Hydrophobic surface: 664.506  Hydrophilic surface: 104.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01950926
IBS-ZINC05462743