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


CHEMDIV-ZINC04731075

 MMsINC code: MMs00945328
Type: Neutral
Formula: C20H26N4O3
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C20H26N4O3/c1-13-6-5-9-16(14(13)2)23-18(25)10-21-19(26)11-24-12-22-17-8-4-3-7-15(17)20(24)27/h3-4,7-8,12-14,16H,5-6,9-11H2,1-2H3,(H,21,26)(H,23,25)/t13-,14-,16+/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)=68.6271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -4.51501  SlogP: 1.8593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335757  Sterimol/B1: 2.39361  Sterimol/B2: 3.27818  Sterimol/B3: 3.88836
  Sterimol/B4: 5.95034  Sterimol/L: 21.2325 
 
 Surface and Volume Properties
  Accessible surface: 656.659  Positive charged surface: 447.943  Negative charged surface: 208.716  Volume: 357.25
  Hydrophobic surface: 462.52  Hydrophilic surface: 194.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.