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


CHEMBLOCK-ZINC04593731

 MMsINC code: MMs00560179
Type: Neutral
Formula: C25H23N3O3
SMILES:   o1cccc1C(=O)N\C(=C\c1ccccc1)\C(=O)NCCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C25H23N3O3/c1-17-19(20-10-5-6-11-21(20)27-17)13-14-26-24(29)22(16-18-8-3-2-4-9-18)28-25(30)23-12-7-15-31-23/h2-12,15-16,27H,13-14H2,1H3,(H,26,29)(H,28,30)/b22-16-

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)=114.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.22708  SlogP: 4.19909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103991  Sterimol/B1: 2.12826  Sterimol/B2: 4.41446  Sterimol/B3: 8.11664
  Sterimol/B4: 8.18066  Sterimol/L: 19.3013 
 
 Surface and Volume Properties
  Accessible surface: 720.229  Positive charged surface: 390.855  Negative charged surface: 324.903  Volume: 400.875
  Hydrophobic surface: 618.569  Hydrophilic surface: 101.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.