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


COMGENEX-ZINC00734202

 MMsINC code: MMs01125443
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(N1CC(N(CC1)C(=O)CCC1CCCC1)C)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H34N4O2/c1-17-16-27(12-13-28(17)23(29)11-10-18-6-2-3-7-18)24(30)21(25)14-19-15-26-22-9-5-4-8-20(19)22/h4-5,8-9,15,17-18,21,26H,2-3,6-7,10-14,16,25H2,1H3/t17-,21-/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)=103.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -4.69357  SlogP: 3.06737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385686  Sterimol/B1: 2.27391  Sterimol/B2: 2.64718  Sterimol/B3: 5.32398
  Sterimol/B4: 8.63164  Sterimol/L: 20.4939 
 
 Surface and Volume Properties
  Accessible surface: 708.849  Positive charged surface: 495.363  Negative charged surface: 210.421  Volume: 417.25
  Hydrophobic surface: 551.002  Hydrophilic surface: 157.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01125444
COMGENEX-ZINC00734202