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


VITASM-ZINC04616763

 MMsINC code: MMs03954262
Type: Ionized
Formula: C22H23N2O3-
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H24N2O3/c1-22(2,3)16-10-8-14(9-11-16)20(25)24-19(21(26)27)12-15-13-23-18-7-5-4-6-17(15)18/h4-11,13,19,23H,12H2,1-3H3,(H,24,25)(H,26,27)/p-1/t19-/m0/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)=80.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.437 g/mol  logS: -5.92615  SlogP: 2.55637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13312  Sterimol/B1: 3.73651  Sterimol/B2: 4.45835  Sterimol/B3: 4.86452
  Sterimol/B4: 7.30395  Sterimol/L: 14.8216 
 
 Surface and Volume Properties
  Accessible surface: 617.558  Positive charged surface: 368.671  Negative charged surface: 246.382  Volume: 366.5
  Hydrophobic surface: 418.067  Hydrophilic surface: 199.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs03954261
VITASM-ZINC04616763