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


COMGENEX-ZINC06774851

 MMsINC code: MMs01206956
Type: Neutral
Formula: C22H28N4O3
SMILES:   o1cccc1-c1nc(N(CCC(=O)NC(CC)C)CCOC)c2c(n1)cccc2
InChI:   InChI=1/C22H28N4O3/c1-4-16(2)23-20(27)11-12-26(13-15-28-3)22-17-8-5-6-9-18(17)24-21(25-22)19-10-7-14-29-19/h5-10,14,16H,4,11-13,15H2,1-3H3,(H,23,27)/t16-/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)=109.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -5.67952  SlogP: 3.6474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146888  Sterimol/B1: 3.21717  Sterimol/B2: 4.75286  Sterimol/B3: 6.5653
  Sterimol/B4: 8.33253  Sterimol/L: 16.4797 
 
 Surface and Volume Properties
  Accessible surface: 708.456  Positive charged surface: 491.474  Negative charged surface: 214.834  Volume: 397.25
  Hydrophobic surface: 596.422  Hydrophilic surface: 112.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.