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


NCID-ZINC04768926

 MMsINC code: MMs02401642
Type: Ionized
Formula: C16H24NO2+
SMILES:   O1CC(C[NH2+]CCCC)C(=O)c2c1c(C)c(cc2)C
InChI:   InChI=1/C16H23NO2/c1-4-5-8-17-9-13-10-19-16-12(3)11(2)6-7-14(16)15(13)18/h6-7,13,17H,4-5,8-10H2,1-3H3/p+1/t13-/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)=29.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -3.06663  SlogP: 1.85824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715558  Sterimol/B1: 3.12595  Sterimol/B2: 3.2664  Sterimol/B3: 3.88818
  Sterimol/B4: 6.17035  Sterimol/L: 16.7398 
 
 Surface and Volume Properties
  Accessible surface: 543.525  Positive charged surface: 406.912  Negative charged surface: 136.613  Volume: 280.375
  Hydrophobic surface: 469.157  Hydrophilic surface: 74.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02401641
NCID-ZINC04768926