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


CHEMDIV-ZINC04569231

 MMsINC code: MMs00937957
Type: Ionized
Formula: C25H32ClN2O+
SMILES:   Clc1ccc(cc1)C([NH+]1CCC(CC1)Cc1ccccc1)C(=O)NC1CCCC1
InChI:   InChI=1/C25H31ClN2O/c26-22-12-10-21(11-13-22)24(25(29)27-23-8-4-5-9-23)28-16-14-20(15-17-28)18-19-6-2-1-3-7-19/h1-3,6-7,10-13,20,23-24H,4-5,8-9,14-18H2,(H,27,29)/p+1/t24-/m0/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)=74.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.997 g/mol  logS: -5.86625  SlogP: 4.07297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865405  Sterimol/B1: 3.40756  Sterimol/B2: 4.17814  Sterimol/B3: 4.32002
  Sterimol/B4: 10.166  Sterimol/L: 16.6342 
 
 Surface and Volume Properties
  Accessible surface: 721.823  Positive charged surface: 457.859  Negative charged surface: 263.964  Volume: 424
  Hydrophobic surface: 691.342  Hydrophilic surface: 30.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00937956
CHEMDIV-ZINC04569231