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


COMGENEX-ZINC06688870

 MMsINC code: MMs01183913
Type: Neutral
Formula: C24H34N4O3
SMILES:   O(C(C)(C)C)C(=O)N(C(=O)C1CCc2c(C1)cccc2)CCCNCc1nccn1C
InChI:   InChI=1/C24H34N4O3/c1-24(2,3)31-23(30)28(14-7-12-25-17-21-26-13-15-27(21)4)22(29)20-11-10-18-8-5-6-9-19(18)16-20/h5-6,8-9,13,15,20,25H,7,10-12,14,16-17H2,1-4H3/t20-/m0/s1

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)=69.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.561 g/mol  logS: -3.45448  SlogP: 4.09414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123131  Sterimol/B1: 2.85511  Sterimol/B2: 2.86837  Sterimol/B3: 5.4774
  Sterimol/B4: 13.4947  Sterimol/L: 16.5418 
 
 Surface and Volume Properties
  Accessible surface: 771.461  Positive charged surface: 556.81  Negative charged surface: 214.651  Volume: 430.375
  Hydrophobic surface: 628.278  Hydrophilic surface: 143.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01183915
COMGENEX-ZINC06688870


MMs01183914
COMGENEX-ZINC06688870