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


PUBCHEM-ZINC03032185

 MMsINC code: MMs02983232
Type: Ionized
Formula: C24H31N4O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc2nc(n(c2cc1)-c1cc(cc(c1)C)C)C
InChI:   InChI=1/C24H30N4O2/c1-17-13-18(2)15-21(14-17)28-19(3)26-22-16-20(5-6-23(22)28)24(29)25-7-4-8-27-9-11-30-12-10-27/h5-6,13-16H,4,7-12H2,1-3H3,(H,25,29)/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)=98.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -4.97546  SlogP: 1.98576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377778  Sterimol/B1: 2.02975  Sterimol/B2: 3.35856  Sterimol/B3: 4.80104
  Sterimol/B4: 8.76614  Sterimol/L: 22.0109 
 
 Surface and Volume Properties
  Accessible surface: 745.979  Positive charged surface: 538.602  Negative charged surface: 207.377  Volume: 421.75
  Hydrophobic surface: 637.613  Hydrophilic surface: 108.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02983231
PUBCHEM-ZINC03032185