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


COMGENEX-ZINC04588374

 MMsINC code: MMs01149689
Type: Neutral
Formula: C25H29ClN2O
SMILES:   Clc1cc(ccc1)Cn1cccc1CN(C(=O)C(CC)c1ccccc1)CCC
InChI:   InChI=1/C25H29ClN2O/c1-3-15-28(25(29)24(4-2)21-11-6-5-7-12-21)19-23-14-9-16-27(23)18-20-10-8-13-22(26)17-20/h5-14,16-17,24H,3-4,15,18-19H2,1-2H3/t24-/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)=122.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.973 g/mol  logS: -5.4927  SlogP: 6.655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211863  Sterimol/B1: 2.0506  Sterimol/B2: 4.71803  Sterimol/B3: 6.58031
  Sterimol/B4: 10.006  Sterimol/L: 16.6453 
 
 Surface and Volume Properties
  Accessible surface: 690.068  Positive charged surface: 383.672  Negative charged surface: 306.396  Volume: 414.875
  Hydrophobic surface: 615.212  Hydrophilic surface: 74.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.