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


PUBCHEM-ZINC03678566

 MMsINC code: MMs03040079
Type: Ionized
Formula: C22H25N2O4+
SMILES:   O(C)c1cc(C)c(OC)cc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C22H24N2O4/c1-12-9-19(27-3)15(11-18(12)26-2)21-20-14(10-17(24-21)22(25)28-4)13-7-5-6-8-16(13)23-20/h5-9,11,17,21,23-24H,10H2,1-4H3/p+1/t17-,21-/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)=69.9667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.452 g/mol  logS: -4.16498  SlogP: 2.33949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212655  Sterimol/B1: 3.93558  Sterimol/B2: 5.72106  Sterimol/B3: 6.80848
  Sterimol/B4: 7.13655  Sterimol/L: 14.6917 
 
 Surface and Volume Properties
  Accessible surface: 674.39  Positive charged surface: 510.436  Negative charged surface: 157.726  Volume: 373.875
  Hydrophobic surface: 598.819  Hydrophilic surface: 75.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03040078
PUBCHEM-ZINC03678566