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


NCID-ZINC04823162

 MMsINC code: MMs02409875
Type: Ionized
Formula: C25H41N7O+2
SMILES:   Oc1ccc(Nc2ncnc3n(cnc23)C(CCC[NH+](CC)CC)C)cc1C[NH+](CC)CC
InChI:   InChI=1/C25H39N7O/c1-6-30(7-2)14-10-11-19(5)32-18-28-23-24(26-17-27-25(23)32)29-21-12-13-22(33)20(15-21)16-31(8-3)9-4/h12-13,15,17-19,33H,6-11,14,16H2,1-5H3,(H,26,27,29)/p+2/t19-/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)=52.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.651 g/mol  logS: -4.69573  SlogP: 2.328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415791  Sterimol/B1: 3.36008  Sterimol/B2: 4.60646  Sterimol/B3: 5.41374
  Sterimol/B4: 5.92206  Sterimol/L: 22.1458 
 
 Surface and Volume Properties
  Accessible surface: 848.85  Positive charged surface: 662.747  Negative charged surface: 186.103  Volume: 486.875
  Hydrophobic surface: 586.965  Hydrophilic surface: 261.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs02409874
NCID-ZINC04823162