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


CHEMDIV-ZINC02472001

 MMsINC code: MMs00879358
Type: Neutral
Formula: C21H24N4
SMILES:   n12ncnc1NC(CC2c1ccc(cc1)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H24N4/c1-14(2)16-8-10-18(11-9-16)20-12-19(17-6-4-15(3)5-7-17)24-21-22-13-23-25(20)21/h4-11,13-14,19-20H,12H2,1-3H3,(H,22,23,24)/t19-,20+/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)=79.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -6.14028  SlogP: 5.04722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934297  Sterimol/B1: 2.38751  Sterimol/B2: 3.24618  Sterimol/B3: 4.78353
  Sterimol/B4: 9.06706  Sterimol/L: 17.5282 
 
 Surface and Volume Properties
  Accessible surface: 624.13  Positive charged surface: 414.122  Negative charged surface: 210.009  Volume: 347.25
  Hydrophobic surface: 484.627  Hydrophilic surface: 139.503
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.