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


IBS-ZINC01826507

 MMsINC code: MMs01777663
Type: Neutral
Formula: C27H33NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(CCNC(C)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C27H33NO2/c1-20(2)30-26-16-12-24(13-17-26)27(23-8-6-5-7-9-23)18-19-28-21(3)22-10-14-25(29-4)15-11-22/h5-17,20-21,27-28H,18-19H2,1-4H3/t21-,27+/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)=114.625 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: 0.0625376  Sterimol/B1: 3.67646  Sterimol/B2: 3.69241  Sterimol/B3: 4.32982
  Sterimol/B4: 9.69591  Sterimol/L: 20.7121 
 
 Surface and Volume Properties
  Accessible surface: 768.564  Positive charged surface: 515.971  Negative charged surface: 252.593  Volume: 433.375
  Hydrophobic surface: 680.692  Hydrophilic surface: 87.872
 
 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


MMs01777664
IBS-ZINC01826507