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


PUBCHEM-ZINC03680077

 MMsINC code: MMs03040722
Type: Ionized
Formula: C14H23N2O+
SMILES:   OC(CN1CC[NH2+]CC1)c1ccc(cc1C)C
InChI:   InChI=1/C14H22N2O/c1-11-3-4-13(12(2)9-11)14(17)10-16-7-5-15-6-8-16/h3-4,9,14-15,17H,5-8,10H2,1-2H3/p+1/t14-/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)=72.8757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.351 g/mol  logS: -1.89302  SlogP: 0.31134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06621  Sterimol/B1: 2.89785  Sterimol/B2: 3.34603  Sterimol/B3: 4.28466
  Sterimol/B4: 5.08834  Sterimol/L: 15.1518 
 
 Surface and Volume Properties
  Accessible surface: 488.861  Positive charged surface: 376.398  Negative charged surface: 112.463  Volume: 257.875
  Hydrophobic surface: 399.959  Hydrophilic surface: 88.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03040721
PUBCHEM-ZINC03680077