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


IBS-ZINC04954912

 MMsINC code: MMs01909097
Type: Tautomer
Formula: C23H25N3O5
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CCN(CC)CC)C1=O)c1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C23H25N3O5/c1-3-24(4-2)14-15-25-20(16-10-12-18(13-11-16)26(30)31)19(22(28)23(25)29)21(27)17-8-6-5-7-9-17/h5-13,20,27H,3-4,14-15H2,1-2H3/b21-19+/t20-/m0/s1

Download   format file 
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)=112.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -5.20514  SlogP: 3.4538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10281  Sterimol/B1: 3.71607  Sterimol/B2: 4.13503  Sterimol/B3: 6.22767
  Sterimol/B4: 7.47097  Sterimol/L: 17.1453 
 
 Surface and Volume Properties
  Accessible surface: 701.471  Positive charged surface: 401.577  Negative charged surface: 299.894  Volume: 400.875
  Hydrophobic surface: 482.582  Hydrophilic surface: 218.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs01909095
IBS-ZINC04954912