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


CHEMDIV-ZINC04920914

 MMsINC code: MMs00967712
Type: Neutral
Formula: C21H30N4O2
SMILES:   o1nc(nc1CCC(=O)NCCCN1CCC(CC1)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H30N4O2/c1-16-4-6-18(7-5-16)21-23-20(27-24-21)9-8-19(26)22-12-3-13-25-14-10-17(2)11-15-25/h4-7,17H,3,8-15H2,1-2H3,(H,22,26)

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)=51.9835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -5.1162  SlogP: 3.21579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020178  Sterimol/B1: 2.45472  Sterimol/B2: 3.0928  Sterimol/B3: 3.86693
  Sterimol/B4: 7.24514  Sterimol/L: 24.3713 
 
 Surface and Volume Properties
  Accessible surface: 720.873  Positive charged surface: 518.432  Negative charged surface: 202.441  Volume: 379.375
  Hydrophobic surface: 602.798  Hydrophilic surface: 118.075
 
 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


MMs00967713
CHEMDIV-ZINC04920914