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


COMGENEX-ZINC06740197

 MMsINC code: MMs01199038
Type: Neutral
Formula: C23H28ClN3O
SMILES:   Clc1ccc(cc1)C(CC(=O)NCCN(C)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H28ClN3O/c1-4-16-6-5-7-19-21(15-26-23(16)19)20(17-8-10-18(24)11-9-17)14-22(28)25-12-13-27(2)3/h5-11,15,20,26H,4,12-14H2,1-3H3,(H,25,28)/t20-/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)=82.0914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.95 g/mol  logS: -4.71463  SlogP: 4.58347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863206  Sterimol/B1: 2.5721  Sterimol/B2: 2.61873  Sterimol/B3: 6.35873
  Sterimol/B4: 10.6264  Sterimol/L: 18.9234 
 
 Surface and Volume Properties
  Accessible surface: 709.232  Positive charged surface: 469.911  Negative charged surface: 235.166  Volume: 400.25
  Hydrophobic surface: 620.077  Hydrophilic surface: 89.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01199039
COMGENEX-ZINC06740197