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


PUBCHEM-ZINC02987263

 MMsINC code: MMs02975207
Type: Neutral
Formula: C23H22ClN3O
SMILES:   Clc1cc(NC(=O)N2c3c(cccc3)C(Nc3ccccc3)CC2C)ccc1
InChI:   InChI=1/C23H22ClN3O/c1-16-14-21(25-18-9-3-2-4-10-18)20-12-5-6-13-22(20)27(16)23(28)26-19-11-7-8-17(24)15-19/h2-13,15-16,21,25H,14H2,1H3,(H,26,28)/t16-,21+/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)=157.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.902 g/mol  logS: -6.12253  SlogP: 6.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429764  Sterimol/B1: 2.41695  Sterimol/B2: 3.12701  Sterimol/B3: 4.36286
  Sterimol/B4: 8.44176  Sterimol/L: 18.7165 
 
 Surface and Volume Properties
  Accessible surface: 633.939  Positive charged surface: 335.38  Negative charged surface: 298.559  Volume: 371.125
  Hydrophobic surface: 577.977  Hydrophilic surface: 55.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.