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


CHEMDIV-ZINC04821718

 MMsINC code: MMs00958246
Type: Neutral
Formula: C25H27N3O3
SMILES:   O=C1N(CCOC)C(C(c2c1cccc2)C(=O)NC1CC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H27N3O3/c1-27-15-20(17-7-5-6-10-21(17)27)23-22(24(29)26-16-11-12-16)18-8-3-4-9-19(18)25(30)28(23)13-14-31-2/h3-10,15-16,22-23H,11-14H2,1-2H3,(H,26,29)/t22-,23+/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)=97.1496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.30285  SlogP: 3.8387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306084  Sterimol/B1: 4.44597  Sterimol/B2: 6.02345  Sterimol/B3: 6.18358
  Sterimol/B4: 6.2279  Sterimol/L: 14.7795 
 
 Surface and Volume Properties
  Accessible surface: 686.226  Positive charged surface: 473.681  Negative charged surface: 209.442  Volume: 412.25
  Hydrophobic surface: 593.197  Hydrophilic surface: 93.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.