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


PUBCHEM-ZINC06211663

 MMsINC code: MMs03616501
Type: Neutral
Formula: C17H22N5O4+
SMILES:   O=C1N(Cc2ccccc2)C(=O)N(c2[nH]c([n+](c12)C)NCC(O)CO)C
InChI:   InChI=1/C17H21N5O4/c1-20-13-14(19-16(20)18-8-12(24)10-23)21(2)17(26)22(15(13)25)9-11-6-4-3-5-7-11/h3-7,12,23-24H,8-10H2,1-2H3,(H,18,19,25)/p+1/t12-/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)=18.6064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.394 g/mol  logS: -2.42496  SlogP: 0.4421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737798  Sterimol/B1: 2.0216  Sterimol/B2: 3.50687  Sterimol/B3: 4.62679
  Sterimol/B4: 7.82653  Sterimol/L: 18.1363 
 
 Surface and Volume Properties
  Accessible surface: 614.795  Positive charged surface: 465.05  Negative charged surface: 149.745  Volume: 332.625
  Hydrophobic surface: 400.997  Hydrophilic surface: 213.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  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:  
   

Ions/Tautomers related molecules: no related molecules available.