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


PUBCHEM-ZINC05583953

 MMsINC code: MMs03314234
Type: Neutral
Formula: C23H25N3O4
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C23H25N3O4/c1-16-2-4-18(5-3-16)21(27)19-20(17-6-8-24-9-7-17)26(23(29)22(19)28)11-10-25-12-14-30-15-13-25/h2-9,19-20H,10-15H2,1H3/t19-,20-/m1/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)=125.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -3.16609  SlogP: 1.76922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112038  Sterimol/B1: 2.95628  Sterimol/B2: 3.23685  Sterimol/B3: 4.94401
  Sterimol/B4: 7.99371  Sterimol/L: 17.1582 
 
 Surface and Volume Properties
  Accessible surface: 625.647  Positive charged surface: 442.962  Negative charged surface: 182.686  Volume: 387.25
  Hydrophobic surface: 494.618  Hydrophilic surface: 131.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03314235
PUBCHEM-ZINC05583953