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


ASINEX-ZINC02272014

 MMsINC code: MMs00267033
Type: Neutral
Formula: C19H23N3O
SMILES:   OC(CN1CCNCC1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C19H23N3O/c23-15(13-21-11-9-20-10-12-21)14-22-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22/h1-8,15,20,23H,9-14H2/t15-/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)=90.4212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.413 g/mol  logS: -3.0266  SlogP: 2.327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891163  Sterimol/B1: 2.7276  Sterimol/B2: 3.58871  Sterimol/B3: 3.8909
  Sterimol/B4: 9.12687  Sterimol/L: 14.9431 
 
 Surface and Volume Properties
  Accessible surface: 568.167  Positive charged surface: 389.661  Negative charged surface: 167.65  Volume: 317
  Hydrophobic surface: 508.439  Hydrophilic surface: 59.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00267034
ASINEX-ZINC02272014