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


AURORAFEINCHEMIE-ZINC04040206

 MMsINC code: MMs00463934
Type: Ionized
Formula: C16H21N2O+
SMILES:   OCC1CC2C([NH+](C1)C)Cc1c3c2cccc3[nH]c1
InChI:   InChI=1/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/p+1/t10-,13-,15-/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)=55.7675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.357 g/mol  logS: -1.86614  SlogP: 0.70307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526242  Sterimol/B1: 2.1575  Sterimol/B2: 2.63265  Sterimol/B3: 3.27746
  Sterimol/B4: 8.11996  Sterimol/L: 13.5805 
 
 Surface and Volume Properties
  Accessible surface: 473.315  Positive charged surface: 362.695  Negative charged surface: 106.997  Volume: 265.5
  Hydrophobic surface: 343.521  Hydrophilic surface: 129.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00463933
AURORAFEINCHEMIE-ZINC04040206