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


PUBCHEM-ZINC03589877

 MMsINC code: MMs03017944
Type: Ionized
Formula: C24H36N5O+3
SMILES:   O(CCC[NH3+])c1ccc(cc1C[NH2+]CCN1CC[NH2+]CC1)-c1cc2c([nH]cc2)
cc1
InChI:   InChI=1/C24H33N5O/c25-7-1-15-30-24-5-3-20(19-2-4-23-21(16-19)6-8-28-23)17-22(24)18-27-11-14-29-12-9-26-10-13-29/h2-6,8,16-17,26-28H,1,7,9-15,18,25H2/p+3

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)=103.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.586 g/mol  logS: -3.52567  SlogP: 0.0545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384846  Sterimol/B1: 2.62791  Sterimol/B2: 3.36835  Sterimol/B3: 4.10866
  Sterimol/B4: 11.4776  Sterimol/L: 20.9113 
 
 Surface and Volume Properties
  Accessible surface: 795.751  Positive charged surface: 643.466  Negative charged surface: 143.54  Volume: 436.125
  Hydrophobic surface: 574.793  Hydrophilic surface: 220.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs03017943
PUBCHEM-ZINC03589877