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


COMGENEX-ZINC00320307

 MMsINC code: MMs01121879
Type: Neutral
Formula: C20H23N3O2
SMILES:   O1c2cc(ccc2OC1)-c1nc2n(c1NC(C)(C)C)C(=CC(=C2)C)C
InChI:   InChI=1/C20H23N3O2/c1-12-8-13(2)23-17(9-12)21-18(19(23)22-20(3,4)5)14-6-7-15-16(10-14)25-11-24-15/h6-10,22H,11H2,1-5H3

Download   format file 
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)=184.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.69191  SlogP: 4.7669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111273  Sterimol/B1: 2.56581  Sterimol/B2: 3.78977  Sterimol/B3: 3.91672
  Sterimol/B4: 7.95212  Sterimol/L: 16.1597 
 
 Surface and Volume Properties
  Accessible surface: 563.023  Positive charged surface: 364.194  Negative charged surface: 198.829  Volume: 331
  Hydrophobic surface: 441.768  Hydrophilic surface: 121.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.