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


COMGENEX-ZINC06689798

 MMsINC code: MMs01184969
Type: Neutral
Formula: C23H32N4O3
SMILES:   O1CCN(CC1)CCN(C(=O)C1CCC1)Cc1nccn1Cc1cc(OC)ccc1
InChI:   InChI=1/C23H32N4O3/c1-29-21-7-2-4-19(16-21)17-26-9-8-24-22(26)18-27(23(28)20-5-3-6-20)11-10-25-12-14-30-15-13-25/h2,4,7-9,16,20H,3,5-6,10-15,17-18H2,1H3

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)=112.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -2.5868  SlogP: 2.9337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274567  Sterimol/B1: 2.48447  Sterimol/B2: 5.10378  Sterimol/B3: 8.23031
  Sterimol/B4: 8.92887  Sterimol/L: 14.2307 
 
 Surface and Volume Properties
  Accessible surface: 695.607  Positive charged surface: 431.2  Negative charged surface: 114.073  Volume: 416.5
  Hydrophobic surface: 627.808  Hydrophilic surface: 67.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01184971
COMGENEX-ZINC06689798


MMs01184970
COMGENEX-ZINC06689798