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


CHEMBRIDGE-ZINC04821325

 MMsINC code: MMs00793519
Type: Neutral
Formula: C23H28N4O3
SMILES:   O=C(Nc1ccccc1N1CCC(CC1)C)c1cc([N+](=O)[O-])c(N2CCCC2)cc1
InChI:   InChI=1/C23H28N4O3/c1-17-10-14-26(15-11-17)20-7-3-2-6-19(20)24-23(28)18-8-9-21(22(16-18)27(29)30)25-12-4-5-13-25/h2-3,6-9,16-17H,4-5,10-15H2,1H3,(H,24,28)

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)=216.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -5.82167  SlogP: 4.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596437  Sterimol/B1: 2.03607  Sterimol/B2: 3.42821  Sterimol/B3: 4.02335
  Sterimol/B4: 10.8899  Sterimol/L: 16.2051 
 
 Surface and Volume Properties
  Accessible surface: 689.193  Positive charged surface: 456.595  Negative charged surface: 232.599  Volume: 396.125
  Hydrophobic surface: 542.888  Hydrophilic surface: 146.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.