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


IBS-ZINC01798351

 MMsINC code: MMs01775410
Type: Neutral
Formula: C21H24N4O3
SMILES:   OC(=O)c1ccc(cc1)\C=N/NC(=O)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H24N4O3/c26-20(23-22-14-17-6-8-19(9-7-17)21(27)28)16-25-12-10-24(11-13-25)15-18-4-2-1-3-5-18/h1-9,14H,10-13,15-16H2,(H,23,26)(H,27,28)/b22-14-

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)=173.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -3.45217  SlogP: 1.9191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342352  Sterimol/B1: 2.84517  Sterimol/B2: 3.6989  Sterimol/B3: 4.79856
  Sterimol/B4: 5.98435  Sterimol/L: 20.7155 
 
 Surface and Volume Properties
  Accessible surface: 679.692  Positive charged surface: 456.04  Negative charged surface: 223.651  Volume: 368.875
  Hydrophobic surface: 498.442  Hydrophilic surface: 181.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.