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


PUBCHEM-ZINC05335072

 MMsINC code: MMs03243112
Type: Neutral
Formula: C20H21N3O2
SMILES:   O(C(n1nnc2c1cccc2)(C(O)(C)C)C#Cc1ccccc1)CC
InChI:   InChI=1/C20H21N3O2/c1-4-25-20(19(2,3)24,15-14-16-10-6-5-7-11-16)23-18-13-9-8-12-17(18)21-22-23/h5-13,24H,4H2,1-3H3/t20-/m0/s1

Download   format file 
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)=100.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -4.7245  SlogP: 3.25471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314592  Sterimol/B1: 2.22411  Sterimol/B2: 2.48518  Sterimol/B3: 7.04785
  Sterimol/B4: 10.5792  Sterimol/L: 13.2135 
 
 Surface and Volume Properties
  Accessible surface: 591.361  Positive charged surface: 344.065  Negative charged surface: 247.296  Volume: 335.625
  Hydrophobic surface: 465.209  Hydrophilic surface: 126.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.