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


NCID-ZINC01635095

 MMsINC code: MMs02278930
Type: Ionized
Formula: C23H22NO4+
SMILES:   O1c2c3c(CC([NH2+]C3C)C)ccc2-c2c(cc(OC)c3c2cccc3O)C1=O
InChI:   InChI=1/C23H21NO4/c1-11-9-13-7-8-15-20-14-5-4-6-17(25)21(14)18(27-3)10-16(20)23(26)28-22(15)19(13)12(2)24-11/h4-8,10-12,24-25H,9H2,1-3H3/p+1/t11-,12-/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)=108.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.432 g/mol  logS: -6.81227  SlogP: 3.41807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434467  Sterimol/B1: 2.86144  Sterimol/B2: 4.2161  Sterimol/B3: 5.31983
  Sterimol/B4: 5.70789  Sterimol/L: 17.0832 
 
 Surface and Volume Properties
  Accessible surface: 600.389  Positive charged surface: 398.897  Negative charged surface: 184.171  Volume: 358.875
  Hydrophobic surface: 456.039  Hydrophilic surface: 144.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02278929
NCID-ZINC01635095