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


CHEMBRIDGE-ZINC04159459

 MMsINC code: MMs00763962
Type: Neutral
Formula: C19H25NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1cc2c(cc1)cccc2)C
InChI:   InChI=1/C19H25NO3/c1-14-10-20(11-15(2)23-14)12-18(21)13-22-19-8-7-16-5-3-4-6-17(16)9-19/h3-9,14-15,18,21H,10-13H2,1-2H3/t14-,15-,18+/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)=107.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -3.95439  SlogP: 2.6887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252364  Sterimol/B1: 2.69249  Sterimol/B2: 3.26367  Sterimol/B3: 3.72096
  Sterimol/B4: 6.03348  Sterimol/L: 19.5551 
 
 Surface and Volume Properties
  Accessible surface: 608.74  Positive charged surface: 404.253  Negative charged surface: 191.409  Volume: 321.375
  Hydrophobic surface: 512.606  Hydrophilic surface: 96.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00763963
CHEMBRIDGE-ZINC04159459