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


ASINEX-ZINC05000489

 MMsINC code: MMs00429547
Type: Neutral
Formula: C27H32N2O
SMILES:   O(CC)c1ccc(cc1)C1CN(CCC1NCc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C27H32N2O/c1-2-30-25-15-13-24(14-16-25)26-21-29(20-23-11-7-4-8-12-23)18-17-27(26)28-19-22-9-5-3-6-10-22/h3-16,26-28H,2,17-21H2,1H3/t26-,27+/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)=95.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.566 g/mol  logS: -5.2233  SlogP: 5.766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743828  Sterimol/B1: 2.29845  Sterimol/B2: 3.20254  Sterimol/B3: 4.57822
  Sterimol/B4: 12.2119  Sterimol/L: 18.8368 
 
 Surface and Volume Properties
  Accessible surface: 747.211  Positive charged surface: 489.817  Negative charged surface: 257.394  Volume: 429.375
  Hydrophobic surface: 699.425  Hydrophilic surface: 47.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00429548
ASINEX-ZINC05000489