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


PUBCHEM-ZINC01087649

 MMsINC code: MMs02767193
Type: Neutral
Formula: C21H26N4O2
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1nc2c(n1CCN(CC)CC)cccc2
InChI:   InChI=1/C21H26N4O2/c1-4-24(5-2)14-15-25-19-9-7-6-8-18(19)22-21(25)23-20(26)16-10-12-17(27-3)13-11-16/h6-13H,4-5,14-15H2,1-3H3,(H,22,23,26)

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)=79.7244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -4.87301  SlogP: 3.9054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549487  Sterimol/B1: 2.18785  Sterimol/B2: 2.25801  Sterimol/B3: 4.96255
  Sterimol/B4: 11.1353  Sterimol/L: 17.1894 
 
 Surface and Volume Properties
  Accessible surface: 658.99  Positive charged surface: 448.678  Negative charged surface: 210.312  Volume: 369.75
  Hydrophobic surface: 546.447  Hydrophilic surface: 112.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02767194
PUBCHEM-ZINC01087649