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


CHEMBRIDGE-ZINC01122135

 MMsINC code: MMs00664797
Type: Neutral
Formula: C27H28ClN3O3
SMILES:   Clc1cc(ccc1OCC)C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C27H28ClN3O3/c1-3-34-25-13-8-21(18-24(25)28)26(32)29-22-9-11-23(12-10-22)30-14-16-31(17-15-30)27(33)20-6-4-19(2)5-7-20/h4-13,18H,3,14-17H2,1-2H3,(H,29,32)

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)=212.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.992 g/mol  logS: -6.8514  SlogP: 5.26182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309241  Sterimol/B1: 4.05565  Sterimol/B2: 4.52507  Sterimol/B3: 4.74585
  Sterimol/B4: 6.09052  Sterimol/L: 25.5419 
 
 Surface and Volume Properties
  Accessible surface: 799.846  Positive charged surface: 482.295  Negative charged surface: 317.551  Volume: 454.75
  Hydrophobic surface: 693.412  Hydrophilic surface: 106.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.