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


ENAMINE-ZINC06586286

 MMsINC code: MMs01678369
Type: Neutral
Formula: C22H28N2O
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)CNC1CCCCC1C
InChI:   InChI=1/C22H28N2O/c1-17-10-8-9-15-20(17)23-16-21(25)24-22(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-7,11-14,17,20,22-23H,8-10,15-16H2,1H3,(H,24,25)/t17-,20-/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)=73.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -4.73876  SlogP: 4.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733083  Sterimol/B1: 3.80516  Sterimol/B2: 3.89942  Sterimol/B3: 3.98971
  Sterimol/B4: 7.44675  Sterimol/L: 16.6412 
 
 Surface and Volume Properties
  Accessible surface: 643.933  Positive charged surface: 423.646  Negative charged surface: 220.287  Volume: 359
  Hydrophobic surface: 579.491  Hydrophilic surface: 64.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01678370
ENAMINE-ZINC06586286