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


NIH-ZINC04035105

 MMsINC code: MMs02527645
Type: Neutral
Formula: C28H36N4O3
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NCCN(CC)c2ccccc2)c1C)-c1ccc(OC)cc1
InChI:   InChI=1/C28H36N4O3/c1-4-32(24-10-6-5-7-11-24)18-16-29-27(33)23-9-8-17-31(19-23)20-26-21(2)35-28(30-26)22-12-14-25(34-3)15-13-22/h5-7,10-15,23H,4,8-9,16-20H2,1-3H3,(H,29,33)/t23-/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)=125.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.621 g/mol  logS: -5.8036  SlogP: 4.77972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294927  Sterimol/B1: 2.32346  Sterimol/B2: 4.71006  Sterimol/B3: 5.36735
  Sterimol/B4: 7.5908  Sterimol/L: 23.6448 
 
 Surface and Volume Properties
  Accessible surface: 840.609  Positive charged surface: 592.638  Negative charged surface: 247.971  Volume: 482.75
  Hydrophobic surface: 725.925  Hydrophilic surface: 114.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02527646
NIH-ZINC04035105