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


PUBCHEM-ZINC05967922

 MMsINC code: MMs03467586
Type: Neutral
Formula: C23H30N5O3+
SMILES:   O=C1[N+](=C2NC(NC(=O)CCC(=O)Nc3ccc(cc3)C(C)C)=CC=C2N1CC)CC
InChI:   InChI=1/C23H29N5O3/c1-5-27-18-11-12-19(26-22(18)28(6-2)23(27)31)25-21(30)14-13-20(29)24-17-9-7-16(8-10-17)15(3)4/h7-12,15H,5-6,13-14H2,1-4H3,(H2,24,25,26,29,30)/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)=38.4824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -5.43804  SlogP: 2.8598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166797  Sterimol/B1: 2.28584  Sterimol/B2: 3.739  Sterimol/B3: 4.3148
  Sterimol/B4: 6.97329  Sterimol/L: 23.9877 
 
 Surface and Volume Properties
  Accessible surface: 761.2  Positive charged surface: 531.868  Negative charged surface: 229.332  Volume: 417.125
  Hydrophobic surface: 533.476  Hydrophilic surface: 227.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules: no related molecules available.