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


NCID-ZINC04792360

 MMsINC code: MMs02406679
Type: Neutral
Formula: C16H23NO2
SMILES:   O(C)c1cc2CCC(N3CC(O)CCC3)Cc2cc1
InChI:   InChI=1/C16H23NO2/c1-19-16-7-5-12-9-14(6-4-13(12)10-16)17-8-2-3-15(18)11-17/h5,7,10,14-15,18H,2-4,6,8-9,11H2,1H3/t14-,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)=65.9923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -2.10366  SlogP: 2.00914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830572  Sterimol/B1: 2.98269  Sterimol/B2: 3.87319  Sterimol/B3: 4.18463
  Sterimol/B4: 5.3675  Sterimol/L: 16.1085 
 
 Surface and Volume Properties
  Accessible surface: 503.617  Positive charged surface: 390.899  Negative charged surface: 112.718  Volume: 267.75
  Hydrophobic surface: 441.655  Hydrophilic surface: 61.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   

Ions/Tautomers related molecules


MMs02406680
NCID-ZINC04792360