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


ENAMINE-ZINC03333484

 MMsINC code: MMs01378236
Type: Neutral
Formula: C27H28N2O
SMILES:   O=C(NCC(c1ccccc1)c1c2c([nH]c1)cccc2)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C27H28N2O/c1-27(2,3)21-15-13-20(14-16-21)26(30)29-17-23(19-9-5-4-6-10-19)24-18-28-25-12-8-7-11-22(24)25/h4-16,18,23,28H,17H2,1-3H3,(H,29,30)/t23-/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)=119.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.534 g/mol  logS: -7.31232  SlogP: 6.0273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900683  Sterimol/B1: 2.68856  Sterimol/B2: 3.94871  Sterimol/B3: 4.64977
  Sterimol/B4: 8.52012  Sterimol/L: 19.2342 
 
 Surface and Volume Properties
  Accessible surface: 714.839  Positive charged surface: 413.81  Negative charged surface: 295.346  Volume: 415.625
  Hydrophobic surface: 583.297  Hydrophilic surface: 131.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.