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


IBS-ZINC01097486

 MMsINC code: MMs01761135
Type: Ionized
Formula: C29H38N2O4+2
SMILES:   O1c2c(c(O)c(C[NH+]3CCCCCC3)c(O)c2C[NH+]2CCCCCC2)C(=O)C=C1c1c
cccc1
InChI:   InChI=1/C29H36N2O4/c32-24-18-25(21-12-6-5-7-13-21)35-29-23(20-31-16-10-3-4-11-17-31)27(33)22(28(34)26(24)29)19-30-14-8-1-2-9-15-30/h5-7,12-13,18,33-34H,1-4,8-11,14-17,19-20H2/p+2

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)=82.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.633 g/mol  logS: -5.43055  SlogP: 3.1646  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0924382  Sterimol/B1: 2.41396  Sterimol/B2: 3.36716  Sterimol/B3: 4.99898
  Sterimol/B4: 10.9555  Sterimol/L: 18.5484 
 
 Surface and Volume Properties
  Accessible surface: 779.003  Positive charged surface: 585.028  Negative charged surface: 193.974  Volume: 481.125
  Hydrophobic surface: 665.99  Hydrophilic surface: 113.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs01761134
IBS-ZINC01097486