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


CHEMDIV-ZINC06803674

 MMsINC code: MMs01030828
Type: Neutral
Formula: C26H26N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCC(C)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H26N2O2/c1-19(21-12-6-3-7-13-21)16-27-17-23-22-14-8-9-15-24(22)28(25(23)26(29)30)18-20-10-4-2-5-11-20/h2-15,19,27H,16-18H2,1H3,(H,29,30)/t19-/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)=82.9036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.23065  SlogP: 5.8139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552067  Sterimol/B1: 2.44949  Sterimol/B2: 4.88733  Sterimol/B3: 4.90445
  Sterimol/B4: 6.67063  Sterimol/L: 19.3647 
 
 Surface and Volume Properties
  Accessible surface: 696.846  Positive charged surface: 409.58  Negative charged surface: 281.572  Volume: 406.875
  Hydrophobic surface: 588.862  Hydrophilic surface: 107.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.