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


COMGENEX-ZINC04418904

 MMsINC code: MMs01137714
Type: Neutral
Formula: C20H30N4O4
SMILES:   O(C(=O)CNC(=O)Nc1cc(C(=O)NCC(C)C)c(N2CCCC2)cc1)CC
InChI:   InChI=1/C20H30N4O4/c1-4-28-18(25)13-22-20(27)23-15-7-8-17(24-9-5-6-10-24)16(11-15)19(26)21-12-14(2)3/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H,21,26)(H2,22,23,27)

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)=118.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.484 g/mol  logS: -3.52024  SlogP: 2.3572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0341903  Sterimol/B1: 3.08409  Sterimol/B2: 3.68656  Sterimol/B3: 5.13469
  Sterimol/B4: 8.33908  Sterimol/L: 20.281 
 
 Surface and Volume Properties
  Accessible surface: 724.123  Positive charged surface: 548.938  Negative charged surface: 175.185  Volume: 385.875
  Hydrophobic surface: 512.831  Hydrophilic surface: 211.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.