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


CHEMDIV-ZINC07000516

 MMsINC code: MMs01069362
Type: Ionized
Formula: C23H26ClN4O+
SMILES:   Clc1cccc(-n2ncc(C(=O)NCc3ccccc3)c2C2CC[NH2+]CC2)c1C
InChI:   InChI=1/C23H25ClN4O/c1-16-20(24)8-5-9-21(16)28-22(18-10-12-25-13-11-18)19(15-27-28)23(29)26-14-17-6-3-2-4-7-17/h2-9,15,18,25H,10-14H2,1H3,(H,26,29)/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)=59.9539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.941 g/mol  logS: -4.70502  SlogP: 3.47132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108186  Sterimol/B1: 2.5407  Sterimol/B2: 2.67462  Sterimol/B3: 5.44311
  Sterimol/B4: 9.21613  Sterimol/L: 17.8451 
 
 Surface and Volume Properties
  Accessible surface: 688.301  Positive charged surface: 449.729  Negative charged surface: 238.572  Volume: 399.75
  Hydrophobic surface: 620.832  Hydrophilic surface: 67.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01069361
CHEMDIV-ZINC07000516