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


CHEMDIV-ZINC04909669

 MMsINC code: MMs00964067
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N(C)C1CCCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H29N3O2/c1-28(17-10-4-3-5-11-17)26(31)23-19-13-6-7-14-20(19)25(30)29(2)24(23)21-16-27-22-15-9-8-12-18(21)22/h6-9,12-17,23-24,27H,3-5,10-11H2,1-2H3/t23-,24-/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)=115.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.07897  SlogP: 4.965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267032  Sterimol/B1: 2.39423  Sterimol/B2: 6.72284  Sterimol/B3: 6.84636
  Sterimol/B4: 7.27379  Sterimol/L: 13.8913 
 
 Surface and Volume Properties
  Accessible surface: 646.196  Positive charged surface: 434.328  Negative charged surface: 210.497  Volume: 413.125
  Hydrophobic surface: 581.168  Hydrophilic surface: 65.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.