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


CHEMDIV-ZINC05454923

 MMsINC code: MMs00996175
Type: Neutral
Formula: C25H24N4O
SMILES:   O=C(Nc1cc2nc3n(CCN(C3)Cc3ccccc3)c2cc1)c1ccccc1C
InChI:   InChI=1/C25H24N4O/c1-18-7-5-6-10-21(18)25(30)26-20-11-12-23-22(15-20)27-24-17-28(13-14-29(23)24)16-19-8-3-2-4-9-19/h2-12,15H,13-14,16-17H2,1H3,(H,26,30)

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)=118.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -5.76251  SlogP: 5.41202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286017  Sterimol/B1: 2.90992  Sterimol/B2: 3.53788  Sterimol/B3: 4.04436
  Sterimol/B4: 8.08226  Sterimol/L: 19.9859 
 
 Surface and Volume Properties
  Accessible surface: 691.474  Positive charged surface: 435.122  Negative charged surface: 256.352  Volume: 394.5
  Hydrophobic surface: 627.855  Hydrophilic surface: 63.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00996176
CHEMDIV-ZINC05454923