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


IBS-ZINC02114767

 MMsINC code: MMs01788463
Type: Neutral
Formula: C28H35NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(CCNC(C)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C28H35NO2/c1-20(2)31-27-16-12-25(13-17-27)28(24-8-6-21(3)7-9-24)18-19-29-22(4)23-10-14-26(30-5)15-11-23/h6-17,20,22,28-29H,18-19H2,1-5H3/t22-,28+/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)=118.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.593 g/mol  logS: -6.35529  SlogP: 6.75912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643512  Sterimol/B1: 2.14137  Sterimol/B2: 3.03721  Sterimol/B3: 4.82971
  Sterimol/B4: 12.3597  Sterimol/L: 20.1521 
 
 Surface and Volume Properties
  Accessible surface: 791.496  Positive charged surface: 540.503  Negative charged surface: 250.993  Volume: 450.875
  Hydrophobic surface: 702.201  Hydrophilic surface: 89.295
 
 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


MMs01788464
IBS-ZINC02114767