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


NCID-ZINC05924654

 MMsINC code: MMs02511913
Type: Neutral
Formula: C23H25NO3
SMILES:   O1c2cc(ccc2OC1)C1C2C(N(C1)C(C)c1ccccc1)CCCC2=O
InChI:   InChI=1/C23H25NO3/c1-15(16-6-3-2-4-7-16)24-13-18(23-19(24)8-5-9-20(23)25)17-10-11-21-22(12-17)27-14-26-21/h2-4,6-7,10-12,15,18-19,23H,5,8-9,13-14H2,1H3/t15-,18+,19+,23+/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)=98.2176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -3.91354  SlogP: 4.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119529  Sterimol/B1: 2.21482  Sterimol/B2: 2.31513  Sterimol/B3: 6.0739
  Sterimol/B4: 8.01334  Sterimol/L: 17.4104 
 
 Surface and Volume Properties
  Accessible surface: 602.282  Positive charged surface: 391.859  Negative charged surface: 210.423  Volume: 358.125
  Hydrophobic surface: 490.199  Hydrophilic surface: 112.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02511914
NCID-ZINC05924654