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


CHEMDIV-ZINC06935724

 MMsINC code: MMs01064572
Type: Neutral
Formula: C24H33ClN4O
SMILES:   Clc1ccc(cc1)-c1nc(c2n1CCCCC2)C(=O)NCCN(C)C1CCCCC1
InChI:   InChI=1/C24H33ClN4O/c1-28(20-8-4-2-5-9-20)17-15-26-24(30)22-21-10-6-3-7-16-29(21)23(27-22)18-11-13-19(25)14-12-18/h11-14,20H,2-10,15-17H2,1H3,(H,26,30)

Download   format file 
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)=97.3886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.008 g/mol  logS: -5.91324  SlogP: 5.19057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370997  Sterimol/B1: 2.39833  Sterimol/B2: 3.82644  Sterimol/B3: 5.07589
  Sterimol/B4: 10.0881  Sterimol/L: 18.643 
 
 Surface and Volume Properties
  Accessible surface: 742.257  Positive charged surface: 523.788  Negative charged surface: 218.469  Volume: 425.625
  Hydrophobic surface: 689.976  Hydrophilic surface: 52.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01064573
CHEMDIV-ZINC06935724