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


COMGENEX-ZINC04873633

 MMsINC code: MMs01164423
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C(N(CCC(C)C)CCC(=O)NC(C)c1ccccc1)c1nccnc1
InChI:   InChI=1/C21H28N4O2/c1-16(2)9-13-25(21(27)19-15-22-11-12-23-19)14-10-20(26)24-17(3)18-7-5-4-6-8-18/h4-8,11-12,15-17H,9-10,13-14H2,1-3H3,(H,24,26)/t17-/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)=100.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -2.77068  SlogP: 3.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814299  Sterimol/B1: 2.34359  Sterimol/B2: 2.37053  Sterimol/B3: 5.62203
  Sterimol/B4: 9.81674  Sterimol/L: 17.1581 
 
 Surface and Volume Properties
  Accessible surface: 672.319  Positive charged surface: 468.183  Negative charged surface: 204.135  Volume: 380.25
  Hydrophobic surface: 532.651  Hydrophilic surface: 139.668
 
 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.