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


COMGENEX-ZINC06724301

MMsINC code: MMs01194941

Type: Neutral
Formula: C26H33N3O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCCN1CCCCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H33N3O2/c1-28-19-24(22-8-4-5-9-25(22)28)23(20-10-12-21(31-2)13-11-20)18-26(30)27-14-17-29-15-6-3-7-16-29/h4-5,8-13,19,23H,3,6-7,14-18H2,1-2H3,(H,27,30)/t23-/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)=91.9682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -4.00319  SlogP: 4.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103078  Sterimol/B1: 2.22576  Sterimol/B2: 4.67812  Sterimol/B3: 7.38201
  Sterimol/B4: 8.42179  Sterimol/L: 20.3248 
 
 Surface and Volume Properties
  Accessible surface: 760.889  Positive charged surface: 580.736  Negative charged surface: 177.357  Volume: 435.75
  Hydrophobic surface: 712.387  Hydrophilic surface: 48.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01194942
COMGENEX-ZINC06724301