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


CHEMDIV-ZINC05056137

 MMsINC code: MMs00984538
Type: Neutral
Formula: C25H35N3O2
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NC2CCCCC2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C25H35N3O2/c1-3-19-11-13-20(14-12-19)25-27-23(18(2)30-25)17-28-15-7-8-21(16-28)24(29)26-22-9-5-4-6-10-22/h11-14,21-22H,3-10,15-17H2,1-2H3,(H,26,29)/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)=58.3422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -6.16454  SlogP: 5.13969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327749  Sterimol/B1: 2.21636  Sterimol/B2: 2.60417  Sterimol/B3: 4.75045
  Sterimol/B4: 8.64478  Sterimol/L: 23.1878 
 
 Surface and Volume Properties
  Accessible surface: 763.661  Positive charged surface: 558.248  Negative charged surface: 205.413  Volume: 424.5
  Hydrophobic surface: 680.282  Hydrophilic surface: 83.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00984539
CHEMDIV-ZINC05056137