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


COMGENEX-ZINC06724326

 MMsINC code: MMs01194963
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(CC)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H26N2O3/c1-4-15(2)24-23(26)12-18(16-9-10-21-22(11-16)28-14-27-21)19-13-25(3)20-8-6-5-7-17(19)20/h5-11,13,15,18H,4,12,14H2,1-3H3,(H,24,26)/t15-,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)=81.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.11206  SlogP: 4.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238349  Sterimol/B1: 3.05888  Sterimol/B2: 3.50878  Sterimol/B3: 6.93937
  Sterimol/B4: 8.17969  Sterimol/L: 16.3375 
 
 Surface and Volume Properties
  Accessible surface: 671.201  Positive charged surface: 467.531  Negative charged surface: 201.241  Volume: 380.125
  Hydrophobic surface: 549.959  Hydrophilic surface: 121.242
 
 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.