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


ASINEX-ZINC05002473

 MMsINC code: MMs00431836
Type: Neutral
Formula: C27H31NO
SMILES:   OC1(CC(N(C)C(C1C(C)C)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO/c1-20(2)25-26(22-15-9-5-10-16-22)28(3)24(21-13-7-4-8-14-21)19-27(25,29)23-17-11-6-12-18-23/h4-18,20,24-26,29H,19H2,1-3H3/t24-,25-,26+,27-/m0/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)=281.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.551 g/mol  logS: -6.37418  SlogP: 6.467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272829  Sterimol/B1: 2.36541  Sterimol/B2: 4.51262  Sterimol/B3: 6.68392
  Sterimol/B4: 7.36428  Sterimol/L: 14.0743 
 
 Surface and Volume Properties
  Accessible surface: 612.038  Positive charged surface: 395.068  Negative charged surface: 216.97  Volume: 397.625
  Hydrophobic surface: 570.354  Hydrophilic surface: 41.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00431837
ASINEX-ZINC05002473