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


COMGENEX-ZINC06735000

 MMsINC code: MMs01197468
Type: Neutral
Formula: C24H30N3O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)CC(c1ccc(OC)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H29N3O3/c1-29-19-8-6-18(7-9-19)21(22-17-26-23-5-3-2-4-20(22)23)16-24(28)25-10-11-27-12-14-30-15-13-27/h2-9,17,21,26H,10-16H2,1H3,(H,25,28)/p+1/t21-/m1/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)=91.9663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -3.62212  SlogP: 1.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643846  Sterimol/B1: 2.57847  Sterimol/B2: 3.91303  Sterimol/B3: 4.03933
  Sterimol/B4: 8.92476  Sterimol/L: 20.3018 
 
 Surface and Volume Properties
  Accessible surface: 709.655  Positive charged surface: 532.768  Negative charged surface: 175.765  Volume: 415.25
  Hydrophobic surface: 587.585  Hydrophilic surface: 122.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01197469
COMGENEX-ZINC06735000