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


ASINEX-ZINC00626724

 MMsINC code: MMs00142842
Type: Neutral
Formula: C25H32N2O
SMILES:   OC(CN1CC2(CCC(C1)C2(C)C)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C25H32N2O/c1-24(2)18-12-13-25(24,3)17-26(14-18)15-19(28)16-27-22-10-6-4-8-20(22)21-9-5-7-11-23(21)27/h4-11,18-19,28H,12-17H2,1-3H3/t18-,19+,25+/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)=132.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.544 g/mol  logS: -5.39868  SlogP: 5.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890548  Sterimol/B1: 3.12018  Sterimol/B2: 4.24135  Sterimol/B3: 5.00567
  Sterimol/B4: 7.64428  Sterimol/L: 16.1916 
 
 Surface and Volume Properties
  Accessible surface: 633.794  Positive charged surface: 410.417  Negative charged surface: 213.195  Volume: 394.625
  Hydrophobic surface: 566.124  Hydrophilic surface: 67.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00142843
ASINEX-ZINC00626724