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


COMGENEX-ZINC04781628

 MMsINC code: MMs01160235
Type: Neutral
Formula: C22H30N4O3
SMILES:   O(CCN(CC(=O)N(Cc1n(ccc1)C)C1CC1)C(=O)Nc1cc(ccc1)C)C
InChI:   InChI=1/C22H30N4O3/c1-17-6-4-7-18(14-17)23-22(28)25(12-13-29-3)16-21(27)26(19-9-10-19)15-20-8-5-11-24(20)2/h4-8,11,14,19H,9-10,12-13,15-16H2,1-3H3,(H,23,28)

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)=89.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -2.81577  SlogP: 3.63062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19869  Sterimol/B1: 2.67518  Sterimol/B2: 3.3792  Sterimol/B3: 7.19889
  Sterimol/B4: 8.55772  Sterimol/L: 17.7128 
 
 Surface and Volume Properties
  Accessible surface: 703.811  Positive charged surface: 504.988  Negative charged surface: 198.823  Volume: 405.5
  Hydrophobic surface: 600.321  Hydrophilic surface: 103.49
 
 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.