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


PUBCHEM-ZINC05068097

 MMsINC code: MMs03196740
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CC(O)C[NH2+]C1CCCC1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C18H29NO2/c1-13(2)17-9-8-14(3)10-18(17)21-12-16(20)11-19-15-6-4-5-7-15/h8-10,13,15-16,19-20H,4-7,11-12H2,1-3H3/p+1/t16-/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)=56.7332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -3.59602  SlogP: 2.36412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438539  Sterimol/B1: 1.969  Sterimol/B2: 3.24542  Sterimol/B3: 4.04123
  Sterimol/B4: 9.06892  Sterimol/L: 16.9903 
 
 Surface and Volume Properties
  Accessible surface: 607.351  Positive charged surface: 464.421  Negative charged surface: 142.93  Volume: 324.75
  Hydrophobic surface: 522.886  Hydrophilic surface: 84.465
 
 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:


MMs03196739
PUBCHEM-ZINC05068097