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


PUBCHEM-ZINC03637889

 MMsINC code: MMs03030261
Type: Neutral
Formula: C20H25NO
SMILES:   Oc1cc(ccc1)C1(CCCN(C1)CCc1ccccc1)C
InChI:   InChI=1/C20H25NO/c1-20(18-9-5-10-19(22)15-18)12-6-13-21(16-20)14-11-17-7-3-2-4-8-17/h2-5,7-10,15,22H,6,11-14,16H2,1H3/t20-/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)=82.8454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.41393  SlogP: 3.98837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754667  Sterimol/B1: 2.10269  Sterimol/B2: 4.10316  Sterimol/B3: 5.34059
  Sterimol/B4: 5.91593  Sterimol/L: 17.5622 
 
 Surface and Volume Properties
  Accessible surface: 569.486  Positive charged surface: 372.226  Negative charged surface: 197.26  Volume: 316.125
  Hydrophobic surface: 502.539  Hydrophilic surface: 66.947
 
 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


MMs03030262
PUBCHEM-ZINC03637889