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


AURORAFEINCHEMIE-ZINC04072758

 MMsINC code: MMs00466177
Type: Ionized
Formula: C25H30NO+
SMILES:   O(CC([NH2+]CCC(c1ccccc1)c1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C25H29NO/c1-20-13-15-24(16-14-20)27-19-21(2)26-18-17-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,21,25-26H,17-19H2,1-2H3/p+1/t21-/m1/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)=81.3229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.521 g/mol  logS: -5.65254  SlogP: 4.54792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787596  Sterimol/B1: 4.13438  Sterimol/B2: 4.84074  Sterimol/B3: 4.92096
  Sterimol/B4: 6.7936  Sterimol/L: 18.3397 
 
 Surface and Volume Properties
  Accessible surface: 715.032  Positive charged surface: 459.868  Negative charged surface: 255.164  Volume: 401.375
  Hydrophobic surface: 679.029  Hydrophilic surface: 36.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00466176
AURORAFEINCHEMIE-ZINC04072758