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


IBS-ZINC02299560

 MMsINC code: MMs01827165
Type: Ionized
Formula: C21H21NO4-2
SMILES:   O=C([O-])Cc1cc2c3cc(ccc3n(c2cc1)CCC(C)C)CC(=O)[O-]
InChI:   InChI=1/C21H23NO4/c1-13(2)7-8-22-18-5-3-14(11-20(23)24)9-16(18)17-10-15(12-21(25)26)4-6-19(17)22/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,23,24)(H,25,26)/p-2

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)=65.3408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -5.55753  SlogP: 1.69174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829206  Sterimol/B1: 2.32357  Sterimol/B2: 4.71555  Sterimol/B3: 5.79976
  Sterimol/B4: 8.8002  Sterimol/L: 14.7719 
 
 Surface and Volume Properties
  Accessible surface: 623.967  Positive charged surface: 323.534  Negative charged surface: 287.417  Volume: 345.25
  Hydrophobic surface: 412.751  Hydrophilic surface: 211.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:  
   
Parent related molecule:


MMs01827164
IBS-ZINC02299560