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


PUBCHEM-ZINC00419805

 MMsINC code: MMs02680437
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C(Nc1nc(ccc1)C)C(Cc1ccc(N(C)C)cc1)C#N
InChI:   InChI=1/C18H20N4O/c1-13-5-4-6-17(20-13)21-18(23)15(12-19)11-14-7-9-16(10-8-14)22(2)3/h4-10,15H,11H2,1-3H3,(H,20,21,23)/t15-/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)=81.0087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -2.84411  SlogP: 2.77697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512061  Sterimol/B1: 2.22156  Sterimol/B2: 3.10956  Sterimol/B3: 4.35071
  Sterimol/B4: 6.39866  Sterimol/L: 18.3384 
 
 Surface and Volume Properties
  Accessible surface: 591.572  Positive charged surface: 398.059  Negative charged surface: 193.514  Volume: 313.375
  Hydrophobic surface: 487.526  Hydrophilic surface: 104.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.