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


ENAMINE-ZINC06583416

MMsINC code: MMs01677413

Type: Neutral
Formula: C21H21N3O
SMILES:   O=C(Nc1ccccc1N1CCCCC1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H21N3O/c25-21(19-13-12-16-8-2-3-9-17(16)22-19)23-18-10-4-5-11-20(18)24-14-6-1-7-15-24/h2-5,8-13H,1,6-7,14-15H2,(H,23,25)

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)=138.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.419 g/mol  logS: -4.77789  SlogP: 4.4774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067059  Sterimol/B1: 3.28095  Sterimol/B2: 4.23483  Sterimol/B3: 4.35831
  Sterimol/B4: 7.55401  Sterimol/L: 15.2333 
 
 Surface and Volume Properties
  Accessible surface: 588.353  Positive charged surface: 375.501  Negative charged surface: 207.643  Volume: 332
  Hydrophobic surface: 528.298  Hydrophilic surface: 60.055
 
 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.