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


CHEMDIV-ZINC03626270

 MMsINC code: MMs00911996
Type: Ionized
Formula: C23H35ClN3O+
SMILES:   Clc1ccc(cc1)C(N1CC[NH+](CC1)C1CCCCC1)C(=O)NC1CCCC1
InChI:   InChI=1/C23H34ClN3O/c24-19-12-10-18(11-13-19)22(23(28)25-20-6-4-5-7-20)27-16-14-26(15-17-27)21-8-2-1-3-9-21/h10-13,20-22H,1-9,14-17H2,(H,25,28)/p+1/t22-/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)=95.2589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.006 g/mol  logS: -4.61259  SlogP: 3.0686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821708  Sterimol/B1: 2.59417  Sterimol/B2: 4.90476  Sterimol/B3: 5.73483
  Sterimol/B4: 8.82153  Sterimol/L: 17.7102 
 
 Surface and Volume Properties
  Accessible surface: 703.04  Positive charged surface: 504.602  Negative charged surface: 198.437  Volume: 416.375
  Hydrophobic surface: 663.448  Hydrophilic surface: 39.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00911995
CHEMDIV-ZINC03626270