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


IBS-ZINC00296998

 MMsINC code: MMs01734568
Type: Neutral
Formula: C18H21NO
SMILES:   O1CCc2cc(ccc12)C(N)CCCc1ccccc1
InChI:   InChI=1/C18H21NO/c19-17(8-4-7-14-5-2-1-3-6-14)15-9-10-18-16(13-15)11-12-20-18/h1-3,5-6,9-10,13,17H,4,7-8,11-12,19H2/t17-/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)=58.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -3.83041  SlogP: 3.73964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435613  Sterimol/B1: 3.3549  Sterimol/B2: 3.49987  Sterimol/B3: 3.56486
  Sterimol/B4: 4.59589  Sterimol/L: 18.0056 
 
 Surface and Volume Properties
  Accessible surface: 551.115  Positive charged surface: 371.517  Negative charged surface: 179.599  Volume: 284.875
  Hydrophobic surface: 489.743  Hydrophilic surface: 61.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01734569
IBS-ZINC00296998