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


IFLAB-ZINC04170215

 MMsINC code: MMs02025019
Type: Tautomer
Formula: C24H25N3O4
SMILES:   O1CCN(CC1)CCN1C(\C(=C(/O)\C=C\c2ccccc2)\C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C24H25N3O4/c28-20(9-8-18-5-2-1-3-6-18)21-22(19-7-4-10-25-17-19)27(24(30)23(21)29)12-11-26-13-15-31-16-14-26/h1-10,17,22,28H,11-16H2/b9-8+,21-20-/t22-/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)=142.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -3.29965  SlogP: 2.4872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0607507  Sterimol/B1: 2.36871  Sterimol/B2: 2.73519  Sterimol/B3: 5.09002
  Sterimol/B4: 8.54065  Sterimol/L: 18.6434 
 
 Surface and Volume Properties
  Accessible surface: 659.389  Positive charged surface: 430.115  Negative charged surface: 229.274  Volume: 398.625
  Hydrophobic surface: 520.975  Hydrophilic surface: 138.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs02025017
IFLAB-ZINC04170215