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


PUBCHEM-ZINC05844547

 MMsINC code: MMs03412783
Type: Tautomer
Formula: C20H26N4O4
SMILES:   O1CCN(CC1)CC\N=C(\CC)/C1C(=O)N(c2ccc(cc2)C)C(=O)NC1=O
InChI:   InChI=1/C20H26N4O4/c1-3-16(21-8-9-23-10-12-28-13-11-23)17-18(25)22-20(27)24(19(17)26)15-6-4-14(2)5-7-15/h4-7,17H,3,8-13H2,1-2H3,(H,22,25,27)/b21-16-/t17-/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)=98.7233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -3.30068  SlogP: 1.37722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906246  Sterimol/B1: 2.44201  Sterimol/B2: 2.47159  Sterimol/B3: 6.23183
  Sterimol/B4: 9.02997  Sterimol/L: 18.2798 
 
 Surface and Volume Properties
  Accessible surface: 656.596  Positive charged surface: 457.907  Negative charged surface: 198.689  Volume: 368.125
  Hydrophobic surface: 501.71  Hydrophilic surface: 154.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs03412782
PUBCHEM-ZINC05844547