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


CHEMBRIDGE-ZINC04987872

 MMsINC code: MMs00820526
Type: Neutral
Formula: C21H24N2O
SMILES:   OCCN1CCN(CC1)Cc1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C21H24N2O/c24-14-13-22-9-11-23(12-10-22)16-21-19-7-3-1-5-17(19)15-18-6-2-4-8-20(18)21/h1-8,15,24H,9-14,16H2

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)=128.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.85628  SlogP: 3.3693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123573  Sterimol/B1: 2.50408  Sterimol/B2: 3.01643  Sterimol/B3: 4.80262
  Sterimol/B4: 9.31578  Sterimol/L: 14.3815 
 
 Surface and Volume Properties
  Accessible surface: 578.995  Positive charged surface: 393.214  Negative charged surface: 167.789  Volume: 330.875
  Hydrophobic surface: 521.169  Hydrophilic surface: 57.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00820527
CHEMBRIDGE-ZINC04987872