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


PUBCHEM-ZINC02007873

 MMsINC code: MMs02847314
Type: Ionized
Formula: C17H25N2O+
SMILES:   O(C)c1ccc2[nH]c(C)c(c2c1C)CC[NH2+]CC(C)=C
InChI:   InChI=1/C17H24N2O/c1-11(2)10-18-9-8-14-13(4)19-15-6-7-16(20-5)12(3)17(14)15/h6-7,18-19H,1,8-10H2,2-5H3/p+1

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)=37.0459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.4 g/mol  logS: -2.48978  SlogP: 2.47531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039646  Sterimol/B1: 2.57596  Sterimol/B2: 3.40717  Sterimol/B3: 3.70519
  Sterimol/B4: 8.09871  Sterimol/L: 16.0267 
 
 Surface and Volume Properties
  Accessible surface: 568.986  Positive charged surface: 409.115  Negative charged surface: 154.867  Volume: 303.5
  Hydrophobic surface: 474.507  Hydrophilic surface: 94.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02847313
PUBCHEM-ZINC02007873