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


CHEMBRIDGE-ZINC02816545

 MMsINC code: MMs00718034
Type: Ionized
Formula: C25H36ClN2O+
SMILES:   Clc1ccccc1N1CC[NH+](CC1)Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C25H35ClN2O/c1-24(2,3)19-15-18(16-20(23(19)29)25(4,5)6)17-27-11-13-28(14-12-27)22-10-8-7-9-21(22)26/h7-10,15-16,29H,11-14,17H2,1-6H3/p+1

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)=146.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.029 g/mol  logS: -6.88713  SlogP: 4.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106043  Sterimol/B1: 2.45546  Sterimol/B2: 3.98281  Sterimol/B3: 4.80896
  Sterimol/B4: 10.0289  Sterimol/L: 17.8138 
 
 Surface and Volume Properties
  Accessible surface: 717.853  Positive charged surface: 499.8  Negative charged surface: 218.054  Volume: 441.625
  Hydrophobic surface: 592.346  Hydrophilic surface: 125.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00718033
CHEMBRIDGE-ZINC02816545