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


CHEMDIV-ZINC04168352

 MMsINC code: MMs00930376
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1ccc(cc1)C1Nc2c(cc(cc2)CC)C2C1CC=C2
InChI:   InChI=1/C21H21NO2/c1-2-13-6-11-19-18(12-13)16-4-3-5-17(16)20(22-19)14-7-9-15(10-8-14)21(23)24/h3-4,6-12,16-17,20,22H,2,5H2,1H3,(H,23,24)/t16-,17+,20+/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)=104.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -4.57912  SlogP: 4.86917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145646  Sterimol/B1: 3.55903  Sterimol/B2: 4.80617  Sterimol/B3: 5.03197
  Sterimol/B4: 5.05533  Sterimol/L: 16.3602 
 
 Surface and Volume Properties
  Accessible surface: 547.514  Positive charged surface: 359.253  Negative charged surface: 188.261  Volume: 315.375
  Hydrophobic surface: 387.774  Hydrophilic surface: 159.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00930377
CHEMDIV-ZINC04168352