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


IBS-ZINC02339915

MMsINC code: MMs01836981

Type: Neutral
Formula: C18H18N4O
SMILES:   O=C/1N=C2N(N=C3CCC=C3N2)\C\1=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H18N4O/c1-11(2)13-8-6-12(7-9-13)10-16-17(23)20-18-19-14-4-3-5-15(14)21-22(16)18/h4,6-11H,3,5H2,1-2H3,(H,19,20,23)/b16-10+

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)=99.3337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.369 g/mol  logS: -5.14382  SlogP: 2.986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305078  Sterimol/B1: 2.50252  Sterimol/B2: 3.12597  Sterimol/B3: 4.16379
  Sterimol/B4: 5.0937  Sterimol/L: 17.8694 
 
 Surface and Volume Properties
  Accessible surface: 555.736  Positive charged surface: 360.062  Negative charged surface: 195.674  Volume: 300.125
  Hydrophobic surface: 379.449  Hydrophilic surface: 176.287
 
 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.