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


PUBCHEM-ZINC06265058

 MMsINC code: MMs03646765
Type: Neutral
Formula: C18H21N3O
SMILES:   O(CCC)c1ccc(cc1)-c1c(CC)c(nc(N)c1C#N)C
InChI:   InChI=1/C18H21N3O/c1-4-10-22-14-8-6-13(7-9-14)17-15(5-2)12(3)21-18(20)16(17)11-19/h6-9H,4-5,10H2,1-3H3,(H2,20,21)

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)=70.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -4.50463  SlogP: 3.86207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708962  Sterimol/B1: 2.40411  Sterimol/B2: 4.5413  Sterimol/B3: 4.96638
  Sterimol/B4: 6.34288  Sterimol/L: 16.4307 
 
 Surface and Volume Properties
  Accessible surface: 564.754  Positive charged surface: 378.207  Negative charged surface: 186.297  Volume: 303.875
  Hydrophobic surface: 378.296  Hydrophilic surface: 186.458
 
 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.