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


CHEMDIV-ZINC05135783

 MMsINC code: MMs00991133
Type: Neutral
Formula: C24H40N4O2
SMILES:   O=C(NC1CCCCC1)c1c(C)c([nH]c1C)C(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C24H40N4O2/c1-16-13-17(2)15-28(14-16)12-8-11-25-24(30)22-18(3)21(19(4)26-22)23(29)27-20-9-6-5-7-10-20/h16-17,20,26H,5-15H2,1-4H3,(H,25,30)(H,27,29)/t16-,17+

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)=35.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.61 g/mol  logS: -3.47563  SlogP: 3.79184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277625  Sterimol/B1: 2.16841  Sterimol/B2: 3.93047  Sterimol/B3: 4.2927
  Sterimol/B4: 7.77899  Sterimol/L: 24.4222 
 
 Surface and Volume Properties
  Accessible surface: 782.771  Positive charged surface: 599.054  Negative charged surface: 183.718  Volume: 443
  Hydrophobic surface: 639.784  Hydrophilic surface: 142.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00991134
CHEMDIV-ZINC05135783