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


PUBCHEM-ZINC02674801

 MMsINC code: MMs02909087
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H25N3O2/c26-20(17-27-21-9-8-18-5-1-2-6-19(18)15-21)16-24-11-13-25(14-12-24)22-7-3-4-10-23-22/h1-10,15,20,26H,11-14,16-17H2/t20-/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)=154.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -3.9322  SlogP: 2.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167841  Sterimol/B1: 3.14352  Sterimol/B2: 3.81402  Sterimol/B3: 4.13025
  Sterimol/B4: 4.42621  Sterimol/L: 22.5652 
 
 Surface and Volume Properties
  Accessible surface: 671.002  Positive charged surface: 455.414  Negative charged surface: 204.517  Volume: 362.75
  Hydrophobic surface: 599.905  Hydrophilic surface: 71.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02909088
PUBCHEM-ZINC02674801