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


PUBCHEM-ZINC01997814

 MMsINC code: MMs02840415
Type: Neutral
Formula: C18H27NO2
SMILES:   O(C(=O)c1ccccc1)CCCN1C(CC(CC1C)C)C
InChI:   InChI=1/C18H27NO2/c1-14-12-15(2)19(16(3)13-14)10-7-11-21-18(20)17-8-5-4-6-9-17/h4-6,8-9,14-16H,7,10-13H2,1-3H3/t14-,15+,16-

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)=55.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.79006  SlogP: 3.7424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103501  Sterimol/B1: 2.81478  Sterimol/B2: 4.25528  Sterimol/B3: 5.21257
  Sterimol/B4: 5.77708  Sterimol/L: 17.5066 
 
 Surface and Volume Properties
  Accessible surface: 576.446  Positive charged surface: 396.346  Negative charged surface: 180.1  Volume: 312.25
  Hydrophobic surface: 480.025  Hydrophilic surface: 96.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02840416
PUBCHEM-ZINC01997814