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


NIH-ZINC03046203

 MMsINC code: MMs02525688
Type: Neutral
Formula: C23H33N5O2
SMILES:   O=C(N1CCc2c1cccc2)C(n1ccnc1)CC(=O)NCC(CN(CC)CC)C
InChI:   InChI=1/C23H33N5O2/c1-4-26(5-2)16-18(3)15-25-22(29)14-21(27-13-11-24-17-27)23(30)28-12-10-19-8-6-7-9-20(19)28/h6-9,11,13,17-18,21H,4-5,10,12,14-16H2,1-3H3,(H,25,29)/t18-,21-/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)=64.8097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -2.96776  SlogP: 2.59317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390715  Sterimol/B1: 3.40103  Sterimol/B2: 4.47653  Sterimol/B3: 4.73461
  Sterimol/B4: 6.5995  Sterimol/L: 20.9173 
 
 Surface and Volume Properties
  Accessible surface: 730.688  Positive charged surface: 532.782  Negative charged surface: 197.906  Volume: 423.25
  Hydrophobic surface: 597.781  Hydrophilic surface: 132.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02525689
NIH-ZINC03046203