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


IBS-ZINC04994513

 MMsINC code: MMs01910751
Type: Neutral
Formula: C24H21N5O2
SMILES:   O1CCCC1CN1C=Nc2n(c3nc4c(nc3c2C1=O)cccc4)Cc1ccccc1
InChI:   InChI=1/C24H21N5O2/c30-24-20-21-23(27-19-11-5-4-10-18(19)26-21)29(13-16-7-2-1-3-8-16)22(20)25-15-28(24)14-17-9-6-12-31-17/h1-5,7-8,10-11,15,17H,6,9,12-14H2/t17-/m1/s1

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)=99.5131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.465 g/mol  logS: -5.91745  SlogP: 4.1938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116749  Sterimol/B1: 2.37446  Sterimol/B2: 2.47415  Sterimol/B3: 5.75797
  Sterimol/B4: 11.5237  Sterimol/L: 16.1564 
 
 Surface and Volume Properties
  Accessible surface: 679.796  Positive charged surface: 452.689  Negative charged surface: 227.107  Volume: 387.875
  Hydrophobic surface: 578.579  Hydrophilic surface: 101.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.