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


COMGENEX-ZINC04797275

 MMsINC code: MMs01162428
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N(CC(C)C)CCC(=O)NC(CCc1ccccc1)C)c1ncc(nc1)C
InChI:   InChI=1/C23H32N4O2/c1-17(2)16-27(23(29)21-15-24-19(4)14-25-21)13-12-22(28)26-18(3)10-11-20-8-6-5-7-9-20/h5-9,14-15,17-18H,10-13,16H2,1-4H3,(H,26,28)/t18-/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)=102.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -2.51864  SlogP: 3.41079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751315  Sterimol/B1: 2.32849  Sterimol/B2: 2.4511  Sterimol/B3: 5.98885
  Sterimol/B4: 10.5948  Sterimol/L: 18.936 
 
 Surface and Volume Properties
  Accessible surface: 723.45  Positive charged surface: 495.747  Negative charged surface: 227.703  Volume: 411.375
  Hydrophobic surface: 596.609  Hydrophilic surface: 126.841
 
 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.