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


NCID-ZINC04962973

 MMsINC code: MMs02419590
Type: Ionized
Formula: C25H34N7O4+
SMILES:   O(CC)C(=O)Nc1nc2nc(cnc2c(NC(CCC[NH+](CC)CC)C)c1)-c1ccc([N+](
=O)[O-])cc1
InChI:   InChI=1/C25H33N7O4/c1-5-31(6-2)14-8-9-17(4)27-20-15-22(30-25(33)36-7-3)29-24-23(20)26-16-21(28-24)18-10-12-19(13-11-18)32(34)35/h10-13,15-17H,5-9,14H2,1-4H3,(H2,27,28,29,30,33)/p+1/t17-/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)=97.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.592 g/mol  logS: -6.29348  SlogP: 3.6737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107964  Sterimol/B1: 1.969  Sterimol/B2: 8.29075  Sterimol/B3: 9.05149
  Sterimol/B4: 9.33089  Sterimol/L: 19.0633 
 
 Surface and Volume Properties
  Accessible surface: 887.148  Positive charged surface: 594.574  Negative charged surface: 288.169  Volume: 485.875
  Hydrophobic surface: 578.277  Hydrophilic surface: 308.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02419589
NCID-ZINC04962973