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


FDA-ZINC00402830

 MMsINC code: MMs01725133
Type: Neutral
Formula: C21H26ClNO
SMILES:   Clc1ccc(cc1)C(OCCC1N(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/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)=95.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.898 g/mol  logS: -4.98252  SlogP: 5.4159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140759  Sterimol/B1: 2.08023  Sterimol/B2: 5.49954  Sterimol/B3: 6.23797
  Sterimol/B4: 6.52381  Sterimol/L: 16.5237 
 
 Surface and Volume Properties
  Accessible surface: 613.138  Positive charged surface: 388.561  Negative charged surface: 224.577  Volume: 350.5
  Hydrophobic surface: 596.046  Hydrophilic surface: 17.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01725134
FDA-ZINC00402830