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


PUBCHEM-ZINC03715993

 MMsINC code: MMs03055291
Type: Neutral
Formula: C19H21N3O
SMILES:   O(Cc1ccccc1)c1ccc(cc1C(C)C)-c1[nH]nc(N)c1
InChI:   InChI=1/C19H21N3O/c1-13(2)16-10-15(17-11-19(20)22-21-17)8-9-18(16)23-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H3,20,21,22)

Download   format file 
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)=61.1941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -5.25743  SlogP: 4.6277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606621  Sterimol/B1: 2.37216  Sterimol/B2: 2.45545  Sterimol/B3: 4.87703
  Sterimol/B4: 7.30305  Sterimol/L: 18.485 
 
 Surface and Volume Properties
  Accessible surface: 600.546  Positive charged surface: 370.192  Negative charged surface: 230.355  Volume: 316.125
  Hydrophobic surface: 414.636  Hydrophilic surface: 185.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.