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


CHEMBLOCK-ZINC01063505

 MMsINC code: MMs00512217
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(CC)c1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccccc1C
InChI:   InChI=1/C27H26N2O2/c1-3-31-20-14-12-19(13-15-20)26-25-23(22-10-6-7-11-24(22)28-25)16-17-29(26)27(30)21-9-5-4-8-18(21)2/h4-15,26,28H,3,16-17H2,1-2H3/t26-/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)=120.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.43902  SlogP: 5.75839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146793  Sterimol/B1: 3.59132  Sterimol/B2: 4.22604  Sterimol/B3: 4.91274
  Sterimol/B4: 10.498  Sterimol/L: 16.9402 
 
 Surface and Volume Properties
  Accessible surface: 700.078  Positive charged surface: 434.752  Negative charged surface: 259.816  Volume: 411.375
  Hydrophobic surface: 626.274  Hydrophilic surface: 73.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.