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


IBS-ZINC00754635

 MMsINC code: MMs01757970
Type: Neutral
Formula: C24H34N2O2
SMILES:   O=C(N1CCc2c(cccc2)C1CNC(=O)C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C24H34N2O2/c27-23(19-10-3-1-4-11-19)25-17-22-21-14-8-7-9-18(21)15-16-26(22)24(28)20-12-5-2-6-13-20/h7-9,14,19-20,22H,1-6,10-13,15-17H2,(H,25,27)/t22-/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)=100.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.548 g/mol  logS: -5.4905  SlogP: 4.48467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104385  Sterimol/B1: 2.57162  Sterimol/B2: 3.36091  Sterimol/B3: 4.43123
  Sterimol/B4: 12.2283  Sterimol/L: 15.3437 
 
 Surface and Volume Properties
  Accessible surface: 671.988  Positive charged surface: 498.829  Negative charged surface: 173.16  Volume: 395.25
  Hydrophobic surface: 640.132  Hydrophilic surface: 31.856
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.