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


ASINEX-ZINC03878451

 MMsINC code: MMs00291292
Type: Neutral
Formula: C18H23NO
SMILES:   O1C2C(C=3C(CCCC=3)C1c1cccnc1)CCCC2
InChI:   InChI=1/C18H23NO/c1-2-9-16-14(7-1)15-8-3-4-10-17(15)20-18(16)13-6-5-11-19-12-13/h5-7,11-12,15-18H,1-4,8-10H2/t15-,16-,17-,18-/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)=105.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -2.75072  SlogP: 4.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262608  Sterimol/B1: 2.56305  Sterimol/B2: 2.90935  Sterimol/B3: 5.42016
  Sterimol/B4: 6.97507  Sterimol/L: 11.6091 
 
 Surface and Volume Properties
  Accessible surface: 473.764  Positive charged surface: 379.523  Negative charged surface: 94.2409  Volume: 276.625
  Hydrophobic surface: 443.288  Hydrophilic surface: 30.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.