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


ASINEX-ZINC00653249

 MMsINC code: MMs00145952
Type: Neutral
Formula: C28H27ClN2O
SMILES:   Clc1cc2c3c(n(c2cc1)CCN(Cc1ccccc1)Cc1ccccc1)C(=O)CCC3
InChI:   InChI=1/C28H27ClN2O/c29-23-14-15-26-25(18-23)24-12-7-13-27(32)28(24)31(26)17-16-30(19-21-8-3-1-4-9-21)20-22-10-5-2-6-11-22/h1-6,8-11,14-15,18H,7,12-13,16-17,19-20H2

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)=112.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.99 g/mol  logS: -6.46216  SlogP: 7.31527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746889  Sterimol/B1: 2.17701  Sterimol/B2: 2.3036  Sterimol/B3: 5.11334
  Sterimol/B4: 11.4956  Sterimol/L: 16.4755 
 
 Surface and Volume Properties
  Accessible surface: 696.23  Positive charged surface: 382.542  Negative charged surface: 308.422  Volume: 434.375
  Hydrophobic surface: 656.554  Hydrophilic surface: 39.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00145953
ASINEX-ZINC00653249