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


IBS-ZINC02124558

 MMsINC code: MMs01791078
Type: Neutral
Formula: C26H36N2O3
SMILES:   O1C2C(C=C3C(C2)(CCCC3C)C)C(CN2CCN(CC2)c2ccc(OC)cc2)C1=O
InChI:   InChI=1/C26H36N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h6-9,15,18,21-22,24H,4-5,10-14,16-17H2,1-3H3/t18-,21-,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)=199.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.585 g/mol  logS: -5.02218  SlogP: 4.1314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699298  Sterimol/B1: 2.53046  Sterimol/B2: 2.66886  Sterimol/B3: 5.57983
  Sterimol/B4: 7.49551  Sterimol/L: 21.2462 
 
 Surface and Volume Properties
  Accessible surface: 688.578  Positive charged surface: 526.522  Negative charged surface: 162.055  Volume: 426
  Hydrophobic surface: 586.944  Hydrophilic surface: 101.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01791079
IBS-ZINC02124558