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


PUBCHEM-ZINC03785475

 MMsINC code: MMs03076109
Type: Ionized
Formula: C20H26N3O3+
SMILES:   O(C)c1cc(ccc1O)C(O)C[NH2+]C(CCn1c2c(nc1)cccc2)C
InChI:   InChI=1/C20H25N3O3/c1-14(9-10-23-13-22-16-5-3-4-6-17(16)23)21-12-19(25)15-7-8-18(24)20(11-15)26-2/h3-8,11,13-14,19,21,24-25H,9-10,12H2,1-2H3/p+1/t14-,19-/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)=63.9256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -3.22391  SlogP: 2.188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986629  Sterimol/B1: 2.3739  Sterimol/B2: 2.45531  Sterimol/B3: 6.59133
  Sterimol/B4: 8.21259  Sterimol/L: 18.7861 
 
 Surface and Volume Properties
  Accessible surface: 653.928  Positive charged surface: 466.899  Negative charged surface: 187.029  Volume: 359.125
  Hydrophobic surface: 516.661  Hydrophilic surface: 137.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03076108
PUBCHEM-ZINC03785475