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


PUBCHEM-ZINC05735229

 MMsINC code: MMs03365249
Type: Ionized
Formula: C23H30NO2+
SMILES:   O(C(CC1[NH+](CCCC1)C)C)C(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H29NO2/c1-18(17-21-15-9-10-16-24(21)2)26-23(25)22(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,18,21-22H,9-10,15-17H2,1-2H3/p+1/t18-,21-/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)=68.9007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.498 g/mol  logS: -4.62717  SlogP: 3.2075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2776  Sterimol/B1: 2.20479  Sterimol/B2: 2.59812  Sterimol/B3: 7.09507
  Sterimol/B4: 8.96524  Sterimol/L: 12.9597 
 
 Surface and Volume Properties
  Accessible surface: 625.076  Positive charged surface: 426.609  Negative charged surface: 198.467  Volume: 380.75
  Hydrophobic surface: 569.855  Hydrophilic surface: 55.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03365248
PUBCHEM-ZINC05735229