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


CHEMBRIDGE-ZINC00657540

 MMsINC code: MMs00638343
Type: Neutral
Formula: C22H26N2O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H26N2O3/c1-16(2)18-4-6-19(7-5-18)22(25)24-11-9-23(10-12-24)14-17-3-8-20-21(13-17)27-15-26-20/h3-8,13,16H,9-12,14-15H2,1-2H3

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)=121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.69911  SlogP: 3.7631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626628  Sterimol/B1: 2.45743  Sterimol/B2: 2.92327  Sterimol/B3: 4.21183
  Sterimol/B4: 8.48769  Sterimol/L: 17.9583 
 
 Surface and Volume Properties
  Accessible surface: 649.417  Positive charged surface: 462.565  Negative charged surface: 186.852  Volume: 363.5
  Hydrophobic surface: 514.188  Hydrophilic surface: 135.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00638344
CHEMBRIDGE-ZINC00657540