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


PUBCHEM-ZINC04701864

 MMsINC code: MMs03160379
Type: Neutral
Formula: C20H26N4
SMILES:   n1c(CC(CC)C)c(C)c(-c2ccc(N(C)C)cc2)c(C#N)c1N
InChI:   InChI=1/C20H26N4/c1-6-13(2)11-18-14(3)19(17(12-21)20(22)23-18)15-7-9-16(10-8-15)24(4)5/h7-10,13H,6,11H2,1-5H3,(H2,22,23)/t13-/m0/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)=94.5668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.456 g/mol  logS: -5.08489  SlogP: 4.16547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651828  Sterimol/B1: 2.16057  Sterimol/B2: 2.83632  Sterimol/B3: 4.18619
  Sterimol/B4: 8.66437  Sterimol/L: 16.5035 
 
 Surface and Volume Properties
  Accessible surface: 612.079  Positive charged surface: 440.203  Negative charged surface: 170.666  Volume: 347.125
  Hydrophobic surface: 444.409  Hydrophilic surface: 167.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.