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


PUBCHEM-ZINC01853595

 MMsINC code: MMs02827150
Type: Neutral
Formula: C21H23N3O2
SMILES:   O(C)c1nc(C(=O)NCCN(C)C)c(c2c1cccc2)-c1ccccc1
InChI:   InChI=1/C21H23N3O2/c1-24(2)14-13-22-20(25)19-18(15-9-5-4-6-10-15)16-11-7-8-12-17(16)21(23-19)26-3/h4-12H,13-14H2,1-3H3,(H,22,25)

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)=116.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.98958  SlogP: 3.2018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461131  Sterimol/B1: 2.83173  Sterimol/B2: 3.97798  Sterimol/B3: 6.30398
  Sterimol/B4: 7.73948  Sterimol/L: 16.9146 
 
 Surface and Volume Properties
  Accessible surface: 636.306  Positive charged surface: 473.551  Negative charged surface: 150.729  Volume: 350.875
  Hydrophobic surface: 590.506  Hydrophilic surface: 45.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02827151
PUBCHEM-ZINC01853595