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


COMGENEX-ZINC04172388

 MMsINC code: MMs01129969
Type: Neutral
Formula: C24H30N3O3+
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)N(CCC)CCC)c1n2c([nH+]c1)C=CC=C2C
InChI:   InChI=1/C24H29N3O3/c1-4-11-26(12-5-2)24(28)14-19(18-9-10-21-22(13-18)30-16-29-21)20-15-25-23-8-6-7-17(3)27(20)23/h6-10,13,15,19H,4-5,11-12,14,16H2,1-3H3/p+1/t19-/m0/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)=54.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -3.68946  SlogP: 4.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148523  Sterimol/B1: 3.18028  Sterimol/B2: 4.16374  Sterimol/B3: 4.45419
  Sterimol/B4: 11.3477  Sterimol/L: 15.0058 
 
 Surface and Volume Properties
  Accessible surface: 709.659  Positive charged surface: 505.232  Negative charged surface: 204.427  Volume: 417.875
  Hydrophobic surface: 548.318  Hydrophilic surface: 161.341
 
 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


MMs01129970
COMGENEX-ZINC04172388