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


ASINEX-ZINC00818116

 MMsINC code: MMs00179663
Type: Neutral
Formula: C18H17N3O
SMILES:   Oc1ccccc1C1n2nc(cc2-c2c(N1)c(ccc2)C)C
InChI:   InChI=1/C18H17N3O/c1-11-6-5-8-13-15-10-12(2)20-21(15)18(19-17(11)13)14-7-3-4-9-16(14)22/h3-10,18-19,22H,1-2H3/t18-/m0/s1

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)=132.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -3.81595  SlogP: 3.94044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107784  Sterimol/B1: 1.969  Sterimol/B2: 3.85222  Sterimol/B3: 4.04828
  Sterimol/B4: 9.4953  Sterimol/L: 13.4757 
 
 Surface and Volume Properties
  Accessible surface: 527.005  Positive charged surface: 316.033  Negative charged surface: 210.973  Volume: 286.25
  Hydrophobic surface: 476.088  Hydrophilic surface: 50.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.