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


COMGENEX-ZINC06713157

 MMsINC code: MMs01192284
Type: Neutral
Formula: C26H32FN3O
SMILES:   Fc1ccc(cc1)C(CC(=O)NCCN1CCCCC1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H32FN3O/c1-2-30-19-24(22-8-4-5-9-25(22)30)23(20-10-12-21(27)13-11-20)18-26(31)28-14-17-29-15-6-3-7-16-29/h4-5,8-13,19,23H,2-3,6-7,14-18H2,1H3,(H,28,31)/t23-/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)=73.4814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.56 g/mol  logS: -4.575  SlogP: 5.1908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946795  Sterimol/B1: 2.81567  Sterimol/B2: 5.97091  Sterimol/B3: 6.15592
  Sterimol/B4: 6.92557  Sterimol/L: 19.6957 
 
 Surface and Volume Properties
  Accessible surface: 755.931  Positive charged surface: 518.448  Negative charged surface: 232.091  Volume: 431
  Hydrophobic surface: 690.435  Hydrophilic surface: 65.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01192285
COMGENEX-ZINC06713157