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


CHEMBRIDGE-ZINC04980292

 MMsINC code: MMs00817756
Type: Neutral
Formula: C19H26N2O
SMILES:   O(C)c1cc(N2CCN(CC2)CC2C3CC(C2)C=C3)ccc1
InChI:   InChI=1/C19H26N2O/c1-22-19-4-2-3-18(13-19)21-9-7-20(8-10-21)14-17-12-15-5-6-16(17)11-15/h2-6,13,15-17H,7-12,14H2,1H3/t15-,16+,17+/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)=164.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -2.83263  SlogP: 3.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055372  Sterimol/B1: 2.73267  Sterimol/B2: 3.53852  Sterimol/B3: 4.26299
  Sterimol/B4: 5.37138  Sterimol/L: 17.9262 
 
 Surface and Volume Properties
  Accessible surface: 561.479  Positive charged surface: 451.171  Negative charged surface: 110.308  Volume: 317
  Hydrophobic surface: 514.798  Hydrophilic surface: 46.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00817757
CHEMBRIDGE-ZINC04980292