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


CHEMDIV-ZINC06921172

 MMsINC code: MMs01063471
Type: Neutral
Formula: C23H31ClN2O2
SMILES:   Clc1ccc(cc1)C1N(C2CCC(CC2)C)C(=O)CN(C1=O)C1CCCCC1
InChI:   InChI=1/C23H31ClN2O2/c1-16-7-13-20(14-8-16)26-21(27)15-25(19-5-3-2-4-6-19)23(28)22(26)17-9-11-18(24)12-10-17/h9-12,16,19-20,22H,2-8,13-15H2,1H3/t16-,20-,22-/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)=122.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.966 g/mol  logS: -5.83223  SlogP: 5.0588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967783  Sterimol/B1: 3.02333  Sterimol/B2: 3.92467  Sterimol/B3: 3.97274
  Sterimol/B4: 9.77357  Sterimol/L: 17.1144 
 
 Surface and Volume Properties
  Accessible surface: 653.285  Positive charged surface: 435.752  Negative charged surface: 217.534  Volume: 397.75
  Hydrophobic surface: 595.591  Hydrophilic surface: 57.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.