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


PUBCHEM-ZINC03736671

 MMsINC code: MMs03064104
Type: Ionized
Formula: C22H27N2O+
SMILES:   O(C)c1cc(C)c(cc1C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C)C
InChI:   InChI=1/C22H26N2O/c1-12-8-15(4)20-16-6-7-23-21(22(16)24-18(20)9-12)17-10-13(2)14(3)11-19(17)25-5/h8-11,21,23-24H,6-7H2,1-5H3/p+1/t21-/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)=56.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.471 g/mol  logS: -5.44164  SlogP: 3.71455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132518  Sterimol/B1: 2.44388  Sterimol/B2: 2.89903  Sterimol/B3: 5.63545
  Sterimol/B4: 8.40787  Sterimol/L: 15.3012 
 
 Surface and Volume Properties
  Accessible surface: 624.621  Positive charged surface: 456.698  Negative charged surface: 162.737  Volume: 355.25
  Hydrophobic surface: 573.017  Hydrophilic surface: 51.604
 
 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:


MMs03064103
PUBCHEM-ZINC03736671