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


ASINEX-ZINC00758111

 MMsINC code: MMs00157454
Type: Neutral
Formula: C25H30N2O
SMILES:   O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)C1C2CC(C1)CC2
InChI:   InChI=1/C25H30N2O/c28-25(23-18-19-11-12-22(23)17-19)27-15-13-26(14-16-27)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,19,22-24H,11-18H2/t19-,22+,23+/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)=122.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.528 g/mol  logS: -5.50735  SlogP: 4.4519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892074  Sterimol/B1: 2.20448  Sterimol/B2: 3.45609  Sterimol/B3: 4.26989
  Sterimol/B4: 9.22754  Sterimol/L: 16.5172 
 
 Surface and Volume Properties
  Accessible surface: 653.07  Positive charged surface: 450.909  Negative charged surface: 202.161  Volume: 391.125
  Hydrophobic surface: 628.294  Hydrophilic surface: 24.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00157455
ASINEX-ZINC00758111