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


CHEMDIV-ZINC05153449

 MMsINC code: MMs00993574
Type: Neutral
Formula: C25H33NO2
SMILES:   O1CCN(CC1)CC(C(O)(C1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H33NO2/c27-25(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24(21-10-4-1-5-11-21)20-26-16-18-28-19-17-26/h1-2,4-7,10-13,23-24,27H,3,8-9,14-20H2/t24-,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)=148.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.544 g/mol  logS: -5.22357  SlogP: 4.882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326946  Sterimol/B1: 2.56142  Sterimol/B2: 5.0186  Sterimol/B3: 7.05691
  Sterimol/B4: 8.02764  Sterimol/L: 14.6389 
 
 Surface and Volume Properties
  Accessible surface: 617.843  Positive charged surface: 462.393  Negative charged surface: 155.449  Volume: 393.375
  Hydrophobic surface: 583.097  Hydrophilic surface: 34.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00993575
CHEMDIV-ZINC05153449