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


ASINEX-ZINC01379730

 MMsINC code: MMs00252287
Type: Neutral
Formula: C21H24N4O3
SMILES:   O=C(Nc1cc(NC(=O)C)ccc1)C1N(CCC1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C21H24N4O3/c1-14-8-10-16(11-9-14)24-21(28)25-12-4-7-19(25)20(27)23-18-6-3-5-17(13-18)22-15(2)26/h3,5-6,8-11,13,19H,4,7,12H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t19-/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)=97.5796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -4.55438  SlogP: 3.58842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151049  Sterimol/B1: 2.3463  Sterimol/B2: 4.55055  Sterimol/B3: 4.93088
  Sterimol/B4: 10.3774  Sterimol/L: 16.8275 
 
 Surface and Volume Properties
  Accessible surface: 688.707  Positive charged surface: 439.239  Negative charged surface: 249.469  Volume: 367.5
  Hydrophobic surface: 581.018  Hydrophilic surface: 107.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.