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


COMGENEX-ZINC06724849

 MMsINC code: MMs01195437
Type: Neutral
Formula: C25H24ClN3O
SMILES:   Clc1cc(ccc1)C(CC(=O)NCc1ncccc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H24ClN3O/c1-2-29-17-23(21-11-3-4-12-24(21)29)22(18-8-7-9-19(26)14-18)15-25(30)28-16-20-10-5-6-13-27-20/h3-14,17,22H,2,15-16H2,1H3,(H,28,30)/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)=82.8169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.94 g/mol  logS: -5.02495  SlogP: 6.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160536  Sterimol/B1: 2.42344  Sterimol/B2: 5.40568  Sterimol/B3: 6.42171
  Sterimol/B4: 7.31927  Sterimol/L: 17.4826 
 
 Surface and Volume Properties
  Accessible surface: 722.548  Positive charged surface: 425.845  Negative charged surface: 291.859  Volume: 408.25
  Hydrophobic surface: 642.575  Hydrophilic surface: 79.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.