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


PUBCHEM-ZINC06187984

 MMsINC code: MMs03589213
Type: Tautomer
Formula: C24H25N3O4
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CCNCCO)C1=O)c1c2cc(ccc2[nH]c1)C
InChI:   InChI=1/C24H25N3O4/c1-15-7-8-19-17(13-15)18(14-26-19)21-20(22(29)16-5-3-2-4-6-16)23(30)24(31)27(21)11-9-25-10-12-28/h2-8,13-14,21,25-26,28-29H,9-12H2,1H3/b22-20+/t21-/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)=103.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.19082  SlogP: 2.57542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153106  Sterimol/B1: 2.31011  Sterimol/B2: 2.65596  Sterimol/B3: 6.9664
  Sterimol/B4: 9.88292  Sterimol/L: 17.5652 
 
 Surface and Volume Properties
  Accessible surface: 702.458  Positive charged surface: 459.203  Negative charged surface: 239.621  Volume: 400.5
  Hydrophobic surface: 513.7  Hydrophilic surface: 188.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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:


MMs03589211
PUBCHEM-ZINC06187984