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


NIH-ZINC04437217

 MMsINC code: MMs02535936
Type: Neutral
Formula: C25H26ClN3O2
SMILES:   Clc1ccc(cc1)-c1oc(C)c(n1)CN1CC(CCC1)C(=O)N1CCc2c1cccc2
InChI:   InChI=1/C25H26ClN3O2/c1-17-22(27-24(31-17)19-8-10-21(26)11-9-19)16-28-13-4-6-20(15-28)25(30)29-14-12-18-5-2-3-7-23(18)29/h2-3,5,7-11,20H,4,6,12-16H2,1H3/t20-/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)=91.3294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.955 g/mol  logS: -6.34029  SlogP: 5.37109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629412  Sterimol/B1: 2.1784  Sterimol/B2: 4.03773  Sterimol/B3: 4.43056
  Sterimol/B4: 7.60163  Sterimol/L: 23.0534 
 
 Surface and Volume Properties
  Accessible surface: 726.303  Positive charged surface: 439.775  Negative charged surface: 286.528  Volume: 418.875
  Hydrophobic surface: 680.147  Hydrophilic surface: 46.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02535937
NIH-ZINC04437217