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


COMGENEX-ZINC04382362

 MMsINC code: MMs01135819
Type: Neutral
Formula: C23H26N3O3+
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)N1CCC(CC1)C)c1n2c([nH+]c1)C=CC=C2
InChI:   InChI=1/C23H25N3O3/c1-16-7-10-25(11-8-16)23(27)13-18(17-5-6-20-21(12-17)29-15-28-20)19-14-24-22-4-2-3-9-26(19)22/h2-6,9,12,14,16,18H,7-8,10-11,13,15H2,1H3/p+1/t18-/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)=55.0076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -3.59471  SlogP: 3.3089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1276  Sterimol/B1: 3.39322  Sterimol/B2: 5.26491  Sterimol/B3: 5.64182
  Sterimol/B4: 7.74851  Sterimol/L: 16.4167 
 
 Surface and Volume Properties
  Accessible surface: 670.414  Positive charged surface: 494.735  Negative charged surface: 175.679  Volume: 385.375
  Hydrophobic surface: 517.436  Hydrophilic surface: 152.978
 
 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


MMs01135820
COMGENEX-ZINC04382362