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


NCID-ZINC01568080

 MMsINC code: MMs02229043
Type: Ionized
Formula: C22H27FN3O2+
SMILES:   Fc1ccc(Oc2c3c(nc(cc3)C)c(NC(CCC[NH3+])C)cc2OC)cc1
InChI:   InChI=1/C22H26FN3O2/c1-14(5-4-12-24)25-19-13-20(27-3)22(18-11-6-15(2)26-21(18)19)28-17-9-7-16(23)8-10-17/h6-11,13-14,25H,4-5,12,24H2,1-3H3/p+1/t14-/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)=97.4561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.475 g/mol  logS: -4.60906  SlogP: 4.30572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23911  Sterimol/B1: 2.11232  Sterimol/B2: 3.43379  Sterimol/B3: 6.24725
  Sterimol/B4: 10.1458  Sterimol/L: 16.0889 
 
 Surface and Volume Properties
  Accessible surface: 700.211  Positive charged surface: 509.675  Negative charged surface: 187.753  Volume: 384.125
  Hydrophobic surface: 584.428  Hydrophilic surface: 115.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02229042
NCID-ZINC01568080