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


CHEMDIV-ZINC04788524

 MMsINC code: MMs00954972
Type: Neutral
Formula: C25H26ClN3O2
SMILES:   Clc1ccc(cc1)CCNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)CC(C)C
InChI:   InChI=1/C25H26ClN3O2/c1-16(2)14-29-15-20(24(30)27-13-12-17-8-10-18(26)11-9-17)22-19-6-4-5-7-21(19)28(3)23(22)25(29)31/h4-11,15-16H,12-14H2,1-3H3,(H,27,30)

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)=97.3668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.955 g/mol  logS: -5.63339  SlogP: 5.00247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490163  Sterimol/B1: 2.00259  Sterimol/B2: 3.55585  Sterimol/B3: 3.91575
  Sterimol/B4: 12.8588  Sterimol/L: 19.1715 
 
 Surface and Volume Properties
  Accessible surface: 721.648  Positive charged surface: 423.145  Negative charged surface: 292.999  Volume: 419.875
  Hydrophobic surface: 631.469  Hydrophilic surface: 90.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.