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


COMGENEX-ZINC06709867

 MMsINC code: MMs01190705
Type: Neutral
Formula: C25H30N4O2
SMILES:   O1CCN(CC1)c1c(C)c(n(Cc2cc(ccc2)C)c1C)C(=O)NCc1ncccc1
InChI:   InChI=1/C25H30N4O2/c1-18-7-6-8-21(15-18)17-29-20(3)23(28-11-13-31-14-12-28)19(2)24(29)25(30)27-16-22-9-4-5-10-26-22/h4-10,15H,11-14,16-17H2,1-3H3,(H,27,30)

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)=181.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -3.61841  SlogP: 4.15606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111569  Sterimol/B1: 1.98768  Sterimol/B2: 3.7171  Sterimol/B3: 4.57155
  Sterimol/B4: 10.496  Sterimol/L: 17.2151 
 
 Surface and Volume Properties
  Accessible surface: 686.082  Positive charged surface: 494.411  Negative charged surface: 191.671  Volume: 421.875
  Hydrophobic surface: 605.02  Hydrophilic surface: 81.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.