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


NCID-ZINC04974316

 MMsINC code: MMs02422309
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(C(=O)CC(C(N(C)C)(C#N)c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C21H24N2O2/c1-4-25-20(24)15-19(17-11-7-5-8-12-17)21(16-22,23(2)3)18-13-9-6-10-14-18/h5-14,19H,4,15H2,1-3H3/t19-,21+/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)=246.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -3.95493  SlogP: 4.01558  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.271099  Sterimol/B1: 4.92023  Sterimol/B2: 4.94052  Sterimol/B3: 5.02403
  Sterimol/B4: 6.42921  Sterimol/L: 15.5321 
 
 Surface and Volume Properties
  Accessible surface: 581.433  Positive charged surface: 379.284  Negative charged surface: 202.148  Volume: 340.375
  Hydrophobic surface: 484.922  Hydrophilic surface: 96.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02422310
NCID-ZINC04974316