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


AURORAFEINCHEMIE-ZINC06566999

 MMsINC code: MMs00477076
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C26H33N3O/c1-26(2,3)20-15-13-19(14-16-20)25(30)29-23(17-18-9-5-4-6-10-18)24-27-21-11-7-8-12-22(21)28-24/h4-12,19-20,23H,13-17H2,1-3H3,(H,27,28)(H,29,30)/t19-,20-,23-/m0/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)=86.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -7.5273  SlogP: 5.91087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788491  Sterimol/B1: 2.89825  Sterimol/B2: 4.69502  Sterimol/B3: 6.90922
  Sterimol/B4: 8.99384  Sterimol/L: 16.6202 
 
 Surface and Volume Properties
  Accessible surface: 704.578  Positive charged surface: 443.95  Negative charged surface: 260.628  Volume: 423.25
  Hydrophobic surface: 605.885  Hydrophilic surface: 98.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.