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


PUBCHEM-ZINC06079666

 MMsINC code: MMs03532237
Type: Neutral
Formula: C20H30N4O3
SMILES:   O=C(N(CC(=O)NC(C)C)C1CCCC1)CCC(=O)Nc1nccc(c1)C
InChI:   InChI=1/C20H30N4O3/c1-14(2)22-19(26)13-24(16-6-4-5-7-16)20(27)9-8-18(25)23-17-12-15(3)10-11-21-17/h10-12,14,16H,4-9,13H2,1-3H3,(H,22,26)(H,21,23,25)

Download   format file 
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)=73.7234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.485 g/mol  logS: -2.72734  SlogP: 2.40452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382688  Sterimol/B1: 3.43444  Sterimol/B2: 3.72848  Sterimol/B3: 4.09801
  Sterimol/B4: 7.1515  Sterimol/L: 20.4946 
 
 Surface and Volume Properties
  Accessible surface: 695  Positive charged surface: 502.404  Negative charged surface: 192.596  Volume: 379.125
  Hydrophobic surface: 540.969  Hydrophilic surface: 154.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.