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


COMGENEX-ZINC06688867

 MMsINC code: MMs01183908
Type: Tautomer
Formula: C21H24N4O3
SMILES:   O1CCCC1C(=O)N(Cc1c(noc1C)-c1ccccc1)Cc1nccn1C
InChI:   InChI=1/C21H24N4O3/c1-15-17(20(23-28-15)16-7-4-3-5-8-16)13-25(14-19-22-10-11-24(19)2)21(26)18-9-6-12-27-18/h3-5,7-8,10-11,18H,6,9,12-14H2,1-2H3/t18-/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)=146.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -3.57291  SlogP: 3.98332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297196  Sterimol/B1: 2.56037  Sterimol/B2: 5.25538  Sterimol/B3: 6.9304
  Sterimol/B4: 7.83443  Sterimol/L: 13.9098 
 
 Surface and Volume Properties
  Accessible surface: 609.301  Positive charged surface: 396.876  Negative charged surface: 212.425  Volume: 363.625
  Hydrophobic surface: 508.647  Hydrophilic surface: 100.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01183907
COMGENEX-ZINC06688867