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


PUBCHEM-ZINC00302686

 MMsINC code: MMs02651975
Type: Neutral
Formula: C21H18N2O3
SMILES:   OC=1N(C)C2(C3C=1C(=O)N(CC)C3=O)c1c(-c3c2cccc3)cccc1
InChI:   InChI=1/C21H18N2O3/c1-3-23-19(25)16-17(20(23)26)21(22(2)18(16)24)14-10-6-4-8-12(14)13-9-5-7-11-15(13)21/h4-11,17,24H,3H2,1-2H3/t17-/m0/s1

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)=86.2852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -4.88582  SlogP: 2.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.39029  Sterimol/B1: 2.26876  Sterimol/B2: 3.7847  Sterimol/B3: 6.7998
  Sterimol/B4: 7.12204  Sterimol/L: 13.3897 
 
 Surface and Volume Properties
  Accessible surface: 546.101  Positive charged surface: 336.925  Negative charged surface: 206.106  Volume: 326.375
  Hydrophobic surface: 430.214  Hydrophilic surface: 115.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02651976
PUBCHEM-ZINC00302686


MMs02651977
PUBCHEM-ZINC00302686