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


COMGENEX-ZINC04720533

 MMsINC code: MMs01155628
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(C)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)CCCCCC
InChI:   InChI=1/C22H29N3O3/c1-3-4-5-6-10-21(26)25-12-11-19-18(15-25)22(27)24-20(23-19)14-16-8-7-9-17(13-16)28-2/h7-9,13H,3-6,10-12,14-15H2,1-2H3,(H,23,24,27)

Download   format file 
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)=45.2077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -5.22209  SlogP: 3.22277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551684  Sterimol/B1: 3.62062  Sterimol/B2: 4.01247  Sterimol/B3: 5.41562
  Sterimol/B4: 5.71975  Sterimol/L: 21.9476 
 
 Surface and Volume Properties
  Accessible surface: 707.943  Positive charged surface: 541.258  Negative charged surface: 166.685  Volume: 387.5
  Hydrophobic surface: 567.181  Hydrophilic surface: 140.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.