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


NIH-ZINC04375218

 MMsINC code: MMs02534845
Type: Ionized
Formula: C23H33N8O2+
SMILES:   O(C)c1cc(ccc1OC)CCn1nnnc1C([NH+]1CCN(CC1)c1ncccn1)C(C)C
InChI:   InChI=1/C23H32N8O2/c1-17(2)21(29-12-14-30(15-13-29)23-24-9-5-10-25-23)22-26-27-28-31(22)11-8-18-6-7-19(32-3)20(16-18)33-4/h5-7,9-10,16-17,21H,8,11-15H2,1-4H3/p+1/t21-/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)=88.2159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.571 g/mol  logS: -2.94442  SlogP: 1.18707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12659  Sterimol/B1: 2.71907  Sterimol/B2: 2.82217  Sterimol/B3: 6.50705
  Sterimol/B4: 10.0053  Sterimol/L: 18.7658 
 
 Surface and Volume Properties
  Accessible surface: 763.705  Positive charged surface: 583.089  Negative charged surface: 147.606  Volume: 450.75
  Hydrophobic surface: 641.468  Hydrophilic surface: 122.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02534844
NIH-ZINC04375218