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


AURORAFEINCHEMIE-ZINC00489758

 MMsINC code: MMs00447080
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2C)C1CCCC1
InChI:   InChI=1/C20H23N3O2/c1-12-19-15(14-8-4-5-9-16(14)21-19)10-17-20(25)22(11-18(24)23(12)17)13-6-2-3-7-13/h4-5,8-9,12-13,17,21H,2-3,6-7,10-11H2,1H3/t12-,17+/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)=108.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -3.55026  SlogP: 2.86247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679538  Sterimol/B1: 2.15435  Sterimol/B2: 2.69879  Sterimol/B3: 4.40643
  Sterimol/B4: 7.71668  Sterimol/L: 16.9752 
 
 Surface and Volume Properties
  Accessible surface: 565.449  Positive charged surface: 359.206  Negative charged surface: 200.293  Volume: 324.75
  Hydrophobic surface: 458.093  Hydrophilic surface: 107.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.