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


IFLAB-ZINC04583294

 MMsINC code: MMs02061200
Type: Neutral
Formula: C22H29N5O2
SMILES:   O(C)c1ccccc1C(=O)N1CCN(CC1)c1nnc(N2CCCCCC2)cc1
InChI:   InChI=1/C22H29N5O2/c1-29-19-9-5-4-8-18(19)22(28)27-16-14-26(15-17-27)21-11-10-20(23-24-21)25-12-6-2-3-7-13-25/h4-5,8-11H,2-3,6-7,12-17H2,1H3

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)=219.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -3.58652  SlogP: 2.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771901  Sterimol/B1: 2.5202  Sterimol/B2: 2.75463  Sterimol/B3: 6.75471
  Sterimol/B4: 7.4187  Sterimol/L: 18.8838 
 
 Surface and Volume Properties
  Accessible surface: 679.165  Positive charged surface: 511.323  Negative charged surface: 167.842  Volume: 388
  Hydrophobic surface: 589.925  Hydrophilic surface: 89.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.