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


COMGENEX-ZINC04720424

 MMsINC code: MMs01155556
Type: Neutral
Formula: C23H27N4O3+
SMILES:   O(CC)C(=O)N1CCN(CC1)C(=O)CC(c1ccccc1)c1n2c([nH+]c1)C=CC=C2
InChI:   InChI=1/C23H26N4O3/c1-2-30-23(29)26-14-12-25(13-15-26)22(28)16-19(18-8-4-3-5-9-18)20-17-24-21-10-6-7-11-27(20)21/h3-11,17,19H,2,12-16H2,1H3/p+1/t19-/m0/s1

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)=53.8284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -2.98969  SlogP: 2.6224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783629  Sterimol/B1: 3.00514  Sterimol/B2: 4.74685  Sterimol/B3: 5.8118
  Sterimol/B4: 6.09197  Sterimol/L: 21.0141 
 
 Surface and Volume Properties
  Accessible surface: 716.559  Positive charged surface: 524.125  Negative charged surface: 192.435  Volume: 403.5
  Hydrophobic surface: 569.897  Hydrophilic surface: 146.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01155557
COMGENEX-ZINC04720424