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


IBS-ZINC02362910

 MMsINC code: MMs01843744
Type: Neutral
Formula: C24H23N5O
SMILES:   O=C(Nc1ccc(NC=2n3nc(C)c(c3N=C3C=2CCC3)-c2ccccc2)cc1)C
InChI:   InChI=1/C24H23N5O/c1-15-22(17-7-4-3-5-8-17)24-27-21-10-6-9-20(21)23(29(24)28-15)26-19-13-11-18(12-14-19)25-16(2)30/h3-5,7-8,11-14,26H,6,9-10H2,1-2H3,(H,25,30)

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)=146.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.482 g/mol  logS: -5.92206  SlogP: 5.36762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12917  Sterimol/B1: 2.12235  Sterimol/B2: 2.42434  Sterimol/B3: 6.0672
  Sterimol/B4: 10.1868  Sterimol/L: 17.5087 
 
 Surface and Volume Properties
  Accessible surface: 689.898  Positive charged surface: 443.13  Negative charged surface: 246.768  Volume: 388.5
  Hydrophobic surface: 599.773  Hydrophilic surface: 90.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.