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


PUBCHEM-ZINC00876156

 MMsINC code: MMs02740802
Type: Neutral
Formula: C25H22N4O2
SMILES:   O1CCCC1CNC(=O)\C(=C/c1c2c(n(c1)Cc1ccccc1C#N)cccc2)\C#N
InChI:   InChI=1/C25H22N4O2/c26-13-18-6-1-2-7-19(18)16-29-17-21(23-9-3-4-10-24(23)29)12-20(14-27)25(30)28-15-22-8-5-11-31-22/h1-4,6-7,9-10,12,17,22H,5,8,11,15-16H2,(H,28,30)/b20-12-/t22-/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)=100.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -5.42155  SlogP: 4.02987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10562  Sterimol/B1: 3.16536  Sterimol/B2: 3.55324  Sterimol/B3: 6.09608
  Sterimol/B4: 8.58959  Sterimol/L: 17.8438 
 
 Surface and Volume Properties
  Accessible surface: 708.92  Positive charged surface: 427.122  Negative charged surface: 277.709  Volume: 402.75
  Hydrophobic surface: 536.149  Hydrophilic surface: 172.771
 
 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.