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


ASINEX-ZINC01343045

 MMsINC code: MMs00240752
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C(Nc1ccccc1C)C1N(CCC1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C20H23N3O2/c1-14-7-5-9-16(13-14)21-20(25)23-12-6-11-18(23)19(24)22-17-10-4-3-8-15(17)2/h3-5,7-10,13,18H,6,11-12H2,1-2H3,(H,21,25)(H,22,24)/t18-/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)=87.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.5054  SlogP: 3.93844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108855  Sterimol/B1: 2.17644  Sterimol/B2: 3.9692  Sterimol/B3: 4.79701
  Sterimol/B4: 10.3464  Sterimol/L: 15.2512 
 
 Surface and Volume Properties
  Accessible surface: 622.126  Positive charged surface: 398.955  Negative charged surface: 223.171  Volume: 338.25
  Hydrophobic surface: 572.797  Hydrophilic surface: 49.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.