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


IFLAB-ZINC01889553

 MMsINC code: MMs01987443
Type: Ionized
Formula: C24H31N2O5+
SMILES:   O(CC(O)C[NH2+]CCO)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C24H30N2O5/c1-4-30-24(29)23-17(3)26(18-7-5-16(2)6-8-18)22-10-9-20(13-21(22)23)31-15-19(28)14-25-11-12-27/h5-10,13,19,25,27-28H,4,11-12,14-15H2,1-3H3/p+1/t19-/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)=94.2495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.521 g/mol  logS: -4.27675  SlogP: 1.71944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224414  Sterimol/B1: 2.21291  Sterimol/B2: 2.57508  Sterimol/B3: 3.88525
  Sterimol/B4: 12.8184  Sterimol/L: 21.1095 
 
 Surface and Volume Properties
  Accessible surface: 773.599  Positive charged surface: 550.033  Negative charged surface: 218.345  Volume: 425.875
  Hydrophobic surface: 610.751  Hydrophilic surface: 162.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs01987442
IFLAB-ZINC01889553