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


ASINEX-ZINC04538640

 MMsINC code: MMs00350300
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(\N=C(\N)/c1ccc(cc1)C)C(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C19H24N2O2/c1-12-2-4-16(5-3-12)17(20)21-23-18(22)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-11H2,1H3,(H2,20,21)/t13-,14+,15-,19-

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)=96.6307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -6.03212  SlogP: 3.37492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488576  Sterimol/B1: 3.08251  Sterimol/B2: 3.62237  Sterimol/B3: 3.62742
  Sterimol/B4: 4.90362  Sterimol/L: 17.2966 
 
 Surface and Volume Properties
  Accessible surface: 561.06  Positive charged surface: 386.245  Negative charged surface: 174.816  Volume: 312.25
  Hydrophobic surface: 472.082  Hydrophilic surface: 88.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.