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


CHEMDIV-ZINC06803513

 MMsINC code: MMs01030667
Type: Neutral
Formula: C25H30N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCCC1C)Cc1ccccc1C
InChI:   InChI=1/C25H30N2O2/c1-17-9-3-5-11-19(17)16-27-23-14-8-6-12-20(23)21(24(27)25(28)29)15-26-22-13-7-4-10-18(22)2/h3,5-6,8-9,11-12,14,18,22,26H,4,7,10,13,15-16H2,1-2H3,(H,28,29)/t18-,22+/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)=94.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.34634  SlogP: 5.89732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134967  Sterimol/B1: 4.07378  Sterimol/B2: 4.78795  Sterimol/B3: 6.03964
  Sterimol/B4: 6.17503  Sterimol/L: 16.607 
 
 Surface and Volume Properties
  Accessible surface: 647.62  Positive charged surface: 420.727  Negative charged surface: 221.748  Volume: 400.75
  Hydrophobic surface: 545.776  Hydrophilic surface: 101.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.