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


IBS-ZINC02091431

 MMsINC code: MMs01782349
Type: Neutral
Formula: C23H22FN3O3
SMILES:   Fc1ccc(cc1)CN1CC(=O)N2CCc3c([nH]c4c3cc(OC)cc4)C2(C)C1=O
InChI:   InChI=1/C23H22FN3O3/c1-23-21-17(18-11-16(30-2)7-8-19(18)25-21)9-10-27(23)20(28)13-26(22(23)29)12-14-3-5-15(24)6-4-14/h3-8,11,25H,9-10,12-13H2,1-2H3/t23-/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)=137.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.445 g/mol  logS: -4.7076  SlogP: 3.53577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15901  Sterimol/B1: 2.41982  Sterimol/B2: 2.62442  Sterimol/B3: 5.80532
  Sterimol/B4: 9.53238  Sterimol/L: 15.6726 
 
 Surface and Volume Properties
  Accessible surface: 631.951  Positive charged surface: 405.2  Negative charged surface: 221.074  Volume: 374.25
  Hydrophobic surface: 534.572  Hydrophilic surface: 97.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.