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


NCID-ZINC05722088

 MMsINC code: MMs02489044
Type: Neutral
Formula: C19H22N2O
SMILES:   OCC1n2c3C4N(C/C(/C1C4)=C/C)CCc3c1c2cccc1
InChI:   InChI=1/C19H22N2O/c1-2-12-10-20-8-7-14-13-5-3-4-6-16(13)21-18(11-22)15(12)9-17(20)19(14)21/h2-6,15,17-18,22H,7-11H2,1H3/b12-2-/t15-,17-,18+/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)=158.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -2.66664  SlogP: 3.24467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231445  Sterimol/B1: 2.84297  Sterimol/B2: 5.01772  Sterimol/B3: 5.45857
  Sterimol/B4: 6.11088  Sterimol/L: 12.1394 
 
 Surface and Volume Properties
  Accessible surface: 483.777  Positive charged surface: 343.147  Negative charged surface: 136.579  Volume: 291.875
  Hydrophobic surface: 413.201  Hydrophilic surface: 70.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02489045
NCID-ZINC05722088