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


CHEMDIV-ZINC06900987

 MMsINC code: MMs01059028
Type: Neutral
Formula: C25H24N4O2
SMILES:   O1CCCC1CNC(=O)Cc1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1
InChI:   InChI=1/C25H24N4O2/c30-23(27-17-21-8-5-15-31-21)16-18-10-12-20(13-11-18)29-24(19-6-2-1-3-7-19)28-22-9-4-14-26-25(22)29/h1-4,6-7,9-14,21H,5,8,15-17H2,(H,27,30)/t21-/m0/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)=137.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -7.08965  SlogP: 3.92517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299626  Sterimol/B1: 2.56276  Sterimol/B2: 3.44542  Sterimol/B3: 3.83798
  Sterimol/B4: 11.1847  Sterimol/L: 19.4727 
 
 Surface and Volume Properties
  Accessible surface: 724.407  Positive charged surface: 499.51  Negative charged surface: 224.897  Volume: 404.625
  Hydrophobic surface: 642.699  Hydrophilic surface: 81.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.