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


AURORAFEINCHEMIE-ZINC04072755

MMsINC code: MMs00466170

Type: Neutral
Formula: C25H29NO
SMILES:   O(CC(NCCC(c1ccccc1)c1ccccc1)C)c1ccccc1C
InChI:   InChI=1/C25H29NO/c1-20-11-9-10-16-25(20)27-19-21(2)26-18-17-24(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-16,21,24,26H,17-19H2,1-2H3/t21-/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)=100.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.513 g/mol  logS: -5.36348  SlogP: 5.57412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119812  Sterimol/B1: 2.15572  Sterimol/B2: 5.29466  Sterimol/B3: 6.16884
  Sterimol/B4: 6.24313  Sterimol/L: 17.5747 
 
 Surface and Volume Properties
  Accessible surface: 692.603  Positive charged surface: 433.483  Negative charged surface: 259.12  Volume: 389.875
  Hydrophobic surface: 660.392  Hydrophilic surface: 32.211
 
 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: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00466171
AURORAFEINCHEMIE-ZINC04072755