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


IFLAB-ZINC05258524

 MMsINC code: MMs02087596
Type: Neutral
Formula: C19H22N4O5
SMILES:   OC(=O)C(NCCNc1cc(ccc1)C)CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H22N4O5/c1-13-3-2-4-15(11-13)20-9-10-21-17(19(25)26)12-18(24)22-14-5-7-16(8-6-14)23(27)28/h2-8,11,17,20-21H,9-10,12H2,1H3,(H,22,24)(H,25,26)/t17-/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)=112.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.408 g/mol  logS: -4.08662  SlogP: 2.38672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655764  Sterimol/B1: 2.55195  Sterimol/B2: 5.05271  Sterimol/B3: 5.34447
  Sterimol/B4: 9.32393  Sterimol/L: 18.0828 
 
 Surface and Volume Properties
  Accessible surface: 686.135  Positive charged surface: 395.566  Negative charged surface: 290.569  Volume: 356.375
  Hydrophobic surface: 455.197  Hydrophilic surface: 230.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.