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


PUBCHEM-ZINC05721536

 MMsINC code: MMs03359152
Type: Neutral
Formula: C23H28ClN3O2
SMILES:   Clc1ccc(N2CCN(CC2)CC(O)c2c3cc(OC)ccc3n(C)c2C)cc1
InChI:   InChI=1/C23H28ClN3O2/c1-16-23(20-14-19(29-3)8-9-21(20)25(16)2)22(28)15-26-10-12-27(13-11-26)18-6-4-17(24)5-7-18/h4-9,14,22,28H,10-13,15H2,1-3H3/t22-/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)=170.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.949 g/mol  logS: -4.20635  SlogP: 4.45902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026611  Sterimol/B1: 2.188  Sterimol/B2: 3.48332  Sterimol/B3: 3.76529
  Sterimol/B4: 9.97019  Sterimol/L: 20.101 
 
 Surface and Volume Properties
  Accessible surface: 688.746  Positive charged surface: 452.569  Negative charged surface: 232.578  Volume: 401.5
  Hydrophobic surface: 626.345  Hydrophilic surface: 62.401
 
 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


MMs03359153
PUBCHEM-ZINC05721536