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


IFLAB-ZINC04330357

 MMsINC code: MMs02042282
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C(Nc1cc(ccc1)C)C(=O)NCC(N(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H28N4O2/c1-15-7-6-8-17(13-15)23-21(27)20(26)22-14-19(25(4)5)16-9-11-18(12-10-16)24(2)3/h6-13,19H,14H2,1-5H3,(H,22,26)(H,23,27)/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)=156.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -3.82666  SlogP: 2.51412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360936  Sterimol/B1: 2.45617  Sterimol/B2: 3.40777  Sterimol/B3: 3.86802
  Sterimol/B4: 7.28185  Sterimol/L: 21.3049 
 
 Surface and Volume Properties
  Accessible surface: 676.835  Positive charged surface: 493.46  Negative charged surface: 183.375  Volume: 376.875
  Hydrophobic surface: 594.562  Hydrophilic surface: 82.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02042283
IFLAB-ZINC04330357