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


FDA-ZINC03830574

 MMsINC code: MMs01726474
Type: Ionized
Formula: C21H27ClNO+
SMILES:   Clc1ccc(cc1)C(OCCC1[NH+](CCC1)C)(C)c1ccccc1
InChI:   InChI=1/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/p+1/t20-,21+/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)=77.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.906 g/mol  logS: -4.95813  SlogP: 3.9988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15868  Sterimol/B1: 1.969  Sterimol/B2: 5.93098  Sterimol/B3: 6.22175
  Sterimol/B4: 6.87296  Sterimol/L: 16.1427 
 
 Surface and Volume Properties
  Accessible surface: 632.653  Positive charged surface: 417.865  Negative charged surface: 214.788  Volume: 359.375
  Hydrophobic surface: 580.031  Hydrophilic surface: 52.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01726473
FDA-ZINC03830574