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


IBS-ZINC01783188

 MMsINC code: MMs01774648
Type: Neutral
Formula: C27H33NO2
SMILES:   O(C)c1ccccc1C(CCNC(C)c1ccccc1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C27H33NO2/c1-20(2)30-24-16-14-23(15-17-24)25(26-12-8-9-13-27(26)29-4)18-19-28-21(3)22-10-6-5-7-11-22/h5-17,20-21,25,28H,18-19H2,1-4H3/t21-,25-/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)=115.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.566 g/mol  logS: -5.88137  SlogP: 6.4507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100992  Sterimol/B1: 2.74014  Sterimol/B2: 4.67026  Sterimol/B3: 4.83847
  Sterimol/B4: 10.3434  Sterimol/L: 19.212 
 
 Surface and Volume Properties
  Accessible surface: 757.483  Positive charged surface: 513.288  Negative charged surface: 244.195  Volume: 434
  Hydrophobic surface: 677.981  Hydrophilic surface: 79.502
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01774649
IBS-ZINC01783188