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


CHEMBRIDGE-ZINC04657452

 MMsINC code: MMs00774752
Type: Ionized
Formula: C22H30ClN2O3+
SMILES:   Clc1cc(cc(OC)c1OCC(=O)NC(C)(C)C)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C22H29ClN2O3/c1-15(17-9-7-6-8-10-17)24-13-16-11-18(23)21(19(12-16)27-5)28-14-20(26)25-22(2,3)4/h6-12,15,24H,13-14H2,1-5H3,(H,25,26)/p+1/t15-/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)=85.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.946 g/mol  logS: -5.18535  SlogP: 3.8286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514017  Sterimol/B1: 2.24897  Sterimol/B2: 2.34371  Sterimol/B3: 5.83299
  Sterimol/B4: 8.1567  Sterimol/L: 20.6234 
 
 Surface and Volume Properties
  Accessible surface: 746.48  Positive charged surface: 491.535  Negative charged surface: 254.946  Volume: 409.625
  Hydrophobic surface: 619.563  Hydrophilic surface: 126.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00774751
CHEMBRIDGE-ZINC04657452