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


CHEMDIV-ZINC00038090

 MMsINC code: MMs00829553
Type: Neutral
Formula: C20H24N2O
SMILES:   OC(CNCc1ccccc1)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C20H24N2O/c1-15-16(2)22(20-11-7-6-10-19(15)20)14-18(23)13-21-12-17-8-4-3-5-9-17/h3-11,18,21,23H,12-14H2,1-2H3/t18-/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)=64.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -3.37495  SlogP: 3.94164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716954  Sterimol/B1: 2.41634  Sterimol/B2: 3.17434  Sterimol/B3: 4.89721
  Sterimol/B4: 7.4548  Sterimol/L: 16.8132 
 
 Surface and Volume Properties
  Accessible surface: 605.968  Positive charged surface: 372.733  Negative charged surface: 227.429  Volume: 329.875
  Hydrophobic surface: 557.446  Hydrophilic surface: 48.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00829554
CHEMDIV-ZINC00038090