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


COMGENEX-ZINC06724831

 MMsINC code: MMs01195424
Type: Ionized
Formula: C24H29ClN3O2+
SMILES:   Clc1ccc(cc1)C(CC(=O)NCC[NH+]1CCOCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H28ClN3O2/c1-27-17-22(20-4-2-3-5-23(20)27)21(18-6-8-19(25)9-7-18)16-24(29)26-10-11-28-12-14-30-15-13-28/h2-9,17,21H,10-16H2,1H3,(H,26,29)/p+1/t21-/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)=87.9048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.968 g/mol  logS: -4.20004  SlogP: 2.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111739  Sterimol/B1: 2.34064  Sterimol/B2: 3.35746  Sterimol/B3: 6.97288
  Sterimol/B4: 9.50808  Sterimol/L: 18.8501 
 
 Surface and Volume Properties
  Accessible surface: 728.56  Positive charged surface: 491.776  Negative charged surface: 231.858  Volume: 425.5
  Hydrophobic surface: 644.562  Hydrophilic surface: 83.998
 
 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:


MMs01195423
COMGENEX-ZINC06724831