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


AURORAFEINCHEMIE-ZINC06732254

 MMsINC code: MMs00480319
Type: Ionized
Formula: C11H17N2O+
SMILES:   Oc1ccc(cc1)C1[NH2+]CCCNC1
InChI:   InChI=1/C11H16N2O/c14-10-4-2-9(3-5-10)11-8-12-6-1-7-13-11/h2-5,11-14H,1,6-8H2/p+1/t11-/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)=42.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.27 g/mol  logS: -0.85659  SlogP: 0.0855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134233  Sterimol/B1: 2.64943  Sterimol/B2: 2.74883  Sterimol/B3: 4.32619
  Sterimol/B4: 4.4897  Sterimol/L: 12.8712 
 
 Surface and Volume Properties
  Accessible surface: 405.667  Positive charged surface: 306.564  Negative charged surface: 99.1029  Volume: 202.625
  Hydrophobic surface: 300.468  Hydrophilic surface: 105.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00480318
AURORAFEINCHEMIE-ZINC06732254