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


IFLAB-ZINC04337717

 MMsINC code: MMs02043094
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CC(O)C[NH+]1CC(CC(C1)C)C)c1cccc(C)c1C
InChI:   InChI=1/C18H29NO2/c1-13-8-14(2)10-19(9-13)11-17(20)12-21-18-7-5-6-15(3)16(18)4/h5-7,13-14,17,20H,8-12H2,1-4H3/p+1/t13-,14+,17-/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)=57.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -2.8983  SlogP: 1.60394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464865  Sterimol/B1: 2.79817  Sterimol/B2: 3.82118  Sterimol/B3: 3.98443
  Sterimol/B4: 5.62602  Sterimol/L: 17.556 
 
 Surface and Volume Properties
  Accessible surface: 594.802  Positive charged surface: 445.228  Negative charged surface: 149.574  Volume: 323.875
  Hydrophobic surface: 514.384  Hydrophilic surface: 80.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02043093
IFLAB-ZINC04337717