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


COMGENEX-ZINC06688867

 MMsINC code: MMs01183907
Type: Neutral
Formula: C21H25N4O3+
SMILES:   O1CCCC1C(=O)N(Cc1c(noc1C)-c1ccccc1)Cc1[nH+]ccn1C
InChI:   InChI=1/C21H24N4O3/c1-15-17(20(23-28-15)16-7-4-3-5-8-16)13-25(14-19-22-10-11-24(19)2)21(26)18-9-6-12-27-18/h3-5,7-8,10-11,18H,6,9,12-14H2,1-2H3/p+1/t18-/m1/s1

Download   format file 
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)=60.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -3.54852  SlogP: 3.40242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20645  Sterimol/B1: 2.36302  Sterimol/B2: 5.72175  Sterimol/B3: 6.23806
  Sterimol/B4: 6.80421  Sterimol/L: 15.1116 
 
 Surface and Volume Properties
  Accessible surface: 618.323  Positive charged surface: 442.054  Negative charged surface: 176.269  Volume: 375.75
  Hydrophobic surface: 486.486  Hydrophilic surface: 131.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01183908
COMGENEX-ZINC06688867