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


CHEMDIV-ZINC04911741

 MMsINC code: MMs00965014
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C)c1ccccc1Nc1nc2c(cccc2)c(c1)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C25H23N3O3/c1-30-18-13-11-17(12-14-18)16-26-25(29)20-15-24(27-21-8-4-3-7-19(20)21)28-22-9-5-6-10-23(22)31-2/h3-15H,16H2,1-2H3,(H,26,29)(H,27,28)

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)=124.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.91979  SlogP: 5.192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462157  Sterimol/B1: 2.74304  Sterimol/B2: 4.10156  Sterimol/B3: 4.69419
  Sterimol/B4: 10.4564  Sterimol/L: 18.3298 
 
 Surface and Volume Properties
  Accessible surface: 720.488  Positive charged surface: 479.993  Negative charged surface: 236.101  Volume: 402.625
  Hydrophobic surface: 633.835  Hydrophilic surface: 86.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.