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


CHEMDIV-ZINC05142311

 MMsINC code: MMs00991581
Type: Neutral
Formula: C21H26N2O2
SMILES:   O=C(c1ccccc1)c1n(ccc1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C21H26N2O2/c1-15-8-6-11-18(16(15)2)22-20(24)14-23-13-7-12-19(23)21(25)17-9-4-3-5-10-17/h3-5,7,9-10,12-13,15-16,18H,6,8,11,14H2,1-2H3,(H,22,24)/t15-,16-,18+/m1/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)=84.5913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.30854  SlogP: 3.9264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918839  Sterimol/B1: 2.76192  Sterimol/B2: 3.65274  Sterimol/B3: 4.26779
  Sterimol/B4: 8.03009  Sterimol/L: 16.1714 
 
 Surface and Volume Properties
  Accessible surface: 616.646  Positive charged surface: 391.451  Negative charged surface: 225.195  Volume: 347.75
  Hydrophobic surface: 514.284  Hydrophilic surface: 102.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.