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


PUBCHEM-ZINC03635346

 MMsINC code: MMs03029447
Type: Ionized
Formula: C20H28NO+
SMILES:   OC(C(C[NH2+]CCCC)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H27NO/c1-3-4-15-21-16-17(2)20(22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,21-22H,3-4,15-16H2,1-2H3/p+1/t17-/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)=58.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.45 g/mol  logS: -4.11409  SlogP: 3.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094271  Sterimol/B1: 3.82679  Sterimol/B2: 3.97766  Sterimol/B3: 4.26871
  Sterimol/B4: 7.04377  Sterimol/L: 17.0436 
 
 Surface and Volume Properties
  Accessible surface: 604.397  Positive charged surface: 416.441  Negative charged surface: 187.956  Volume: 340.125
  Hydrophobic surface: 525.539  Hydrophilic surface: 78.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03029446
PUBCHEM-ZINC03635346