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


IBS-ZINC05921094

 MMsINC code: MMs01957225
Type: Neutral
Formula: C25H42N2O3
SMILES:   O1CCN(CC1)CC(=O)NC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C25H42N2O3/c1-24-9-7-18(28)15-17(24)3-4-19-20-5-6-22(25(20,2)10-8-21(19)24)26-23(29)16-27-11-13-30-14-12-27/h17-22,28H,3-16H2,1-2H3,(H,26,29)/t17-,18+,19-,20+,21-,22-,24-,25-/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)=154.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.622 g/mol  logS: -5.2169  SlogP: 3.207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584136  Sterimol/B1: 1.99852  Sterimol/B2: 3.6813  Sterimol/B3: 4.99206
  Sterimol/B4: 6.04341  Sterimol/L: 20.5759 
 
 Surface and Volume Properties
  Accessible surface: 675.07  Positive charged surface: 551.269  Negative charged surface: 123.801  Volume: 428.875
  Hydrophobic surface: 566.357  Hydrophilic surface: 108.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs01957226
IBS-ZINC05921094