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


PUBCHEM-ZINC05060334

 MMsINC code: MMs03194943
Type: Ionized
Formula: C24H28N5O+
SMILES:   O=C(Nc1c2c(ccc1)cccc2)Nc1nc2c(n1CC[NH+](CC)CC)cccc2
InChI:   InChI=1/C24H27N5O/c1-3-28(4-2)16-17-29-22-15-8-7-13-21(22)25-23(29)27-24(30)26-20-14-9-11-18-10-5-6-12-19(18)20/h5-15H,3-4,16-17H2,1-2H3,(H2,25,26,27,30)/p+1

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)=64.9957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -6.5733  SlogP: 4.0246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636481  Sterimol/B1: 2.64341  Sterimol/B2: 3.82486  Sterimol/B3: 4.89512
  Sterimol/B4: 9.76463  Sterimol/L: 17.416 
 
 Surface and Volume Properties
  Accessible surface: 720.295  Positive charged surface: 446.588  Negative charged surface: 263.513  Volume: 411.625
  Hydrophobic surface: 592.08  Hydrophilic surface: 128.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03194942
PUBCHEM-ZINC05060334