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


CHEMDIV-ZINC02471983

 MMsINC code: MMs00879348
Type: Neutral
Formula: C20H22N4
SMILES:   n12ncnc1NC(CC2c1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C20H22N4/c1-14(2)15-8-10-17(11-9-15)19-12-18(16-6-4-3-5-7-16)23-20-21-13-22-24(19)20/h3-11,13-14,18-19H,12H2,1-2H3,(H,21,22,23)/t18-,19-/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)=97.6972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.424 g/mol  logS: -5.66636  SlogP: 4.7388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120976  Sterimol/B1: 3.37126  Sterimol/B2: 4.86435  Sterimol/B3: 4.99621
  Sterimol/B4: 5.34173  Sterimol/L: 15.51 
 
 Surface and Volume Properties
  Accessible surface: 583.031  Positive charged surface: 381.496  Negative charged surface: 201.535  Volume: 326.625
  Hydrophobic surface: 442.08  Hydrophilic surface: 140.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.