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


AURORAFEINCHEMIE-ZINC04000265

 MMsINC code: MMs00460529
Type: Neutral
Formula: C26H36N2O2
SMILES:   O1C2C(CC=3C(C2)(CCCC=3C)C)C(CN2CCN(CC2)c2cc(ccc2)C)C1=O
InChI:   InChI=1/C26H36N2O2/c1-18-6-4-8-20(14-18)28-12-10-27(11-13-28)17-22-21-15-23-19(2)7-5-9-26(23,3)16-24(21)30-25(22)29/h4,6,8,14,21-22,24H,5,7,9-13,15-17H2,1-3H3/t21-,22-,24-,26-/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)=174.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -4.94745  SlogP: 4.57532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524425  Sterimol/B1: 3.06103  Sterimol/B2: 3.5026  Sterimol/B3: 4.7763
  Sterimol/B4: 5.56318  Sterimol/L: 20.9511 
 
 Surface and Volume Properties
  Accessible surface: 692.389  Positive charged surface: 507.496  Negative charged surface: 184.893  Volume: 422.5
  Hydrophobic surface: 616.555  Hydrophilic surface: 75.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00460530
AURORAFEINCHEMIE-ZINC04000265