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


NCID-ZINC01730356

 MMsINC code: MMs02353296
Type: Neutral
Formula: C29H29NO2
SMILES:   o1c2c(cc3CCCc3c2)c(c1-c1ccccc1)-c1ccc(OCCN2CCCC2)cc1
InChI:   InChI=1/C29H29NO2/c1-2-7-22(8-3-1)29-28(26-19-23-9-6-10-24(23)20-27(26)32-29)21-11-13-25(14-12-21)31-18-17-30-15-4-5-16-30/h1-3,7-8,11-14,19-20H,4-6,9-10,15-18H2

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)=110.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.556 g/mol  logS: -9.51344  SlogP: 6.73004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657512  Sterimol/B1: 2.48252  Sterimol/B2: 3.96389  Sterimol/B3: 4.07655
  Sterimol/B4: 12.4296  Sterimol/L: 18.8778 
 
 Surface and Volume Properties
  Accessible surface: 752.861  Positive charged surface: 533.617  Negative charged surface: 214.983  Volume: 437.875
  Hydrophobic surface: 739.926  Hydrophilic surface: 12.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02353297
NCID-ZINC01730356