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


PUBCHEM-ZINC03649937

 MMsINC code: MMs03033664
Type: Ionized
Formula: C20H28N7O3+
SMILES:   O(C)c1ccc(cc1)CC([NH3+])C(=O)NCC(O)Cn1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C20H27N7O3/c1-26(2)18-17-19(24-11-23-18)27(12-25-17)10-14(28)9-22-20(29)16(21)8-13-4-6-15(30-3)7-5-13/h4-7,11-12,14,16,28H,8-10,21H2,1-3H3,(H,22,29)/p+1/t14-,16-/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)=76.7753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.49 g/mol  logS: -3.12137  SlogP: -0.50243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439364  Sterimol/B1: 2.4482  Sterimol/B2: 3.22621  Sterimol/B3: 4.83056
  Sterimol/B4: 6.20464  Sterimol/L: 23.2815 
 
 Surface and Volume Properties
  Accessible surface: 733.698  Positive charged surface: 612.01  Negative charged surface: 121.688  Volume: 399.625
  Hydrophobic surface: 547.24  Hydrophilic surface: 186.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03033663
PUBCHEM-ZINC03649937