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


COMGENEX-ZINC04923138

 MMsINC code: MMs01169359
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(N(CC(C)C)CCC(=O)NC(CCc1ccccc1)C)c1nccnc1
InChI:   InChI=1/C22H30N4O2/c1-17(2)16-26(22(28)20-15-23-12-13-24-20)14-11-21(27)25-18(3)9-10-19-7-5-4-6-8-19/h4-8,12-13,15,17-18H,9-11,14,16H2,1-3H3,(H,25,27)/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)=101.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -2.20525  SlogP: 3.10237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857288  Sterimol/B1: 2.12672  Sterimol/B2: 3.92334  Sterimol/B3: 4.47452
  Sterimol/B4: 10.826  Sterimol/L: 17.5949 
 
 Surface and Volume Properties
  Accessible surface: 689.577  Positive charged surface: 483.809  Negative charged surface: 205.769  Volume: 394.875
  Hydrophobic surface: 552.219  Hydrophilic surface: 137.358
 
 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.