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


PUBCHEM-ZINC05140383

 MMsINC code: MMs03212131
Type: Neutral
Formula: C19H27N3O2
SMILES:   O=C1NC(Cc2c3c(N(C)C1C(C)C)cccc3n(c2)CC)CO
InChI:   InChI=1/C19H27N3O2/c1-5-22-10-13-9-14(11-23)20-19(24)18(12(2)3)21(4)15-7-6-8-16(22)17(13)15/h6-8,10,12,14,18,23H,5,9,11H2,1-4H3,(H,20,24)/t14-,18-/m0/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)=183.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -2.70806  SlogP: 2.42157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153957  Sterimol/B1: 2.78936  Sterimol/B2: 4.77509  Sterimol/B3: 5.08366
  Sterimol/B4: 5.35307  Sterimol/L: 14.5449 
 
 Surface and Volume Properties
  Accessible surface: 539.324  Positive charged surface: 396.891  Negative charged surface: 141.333  Volume: 330.625
  Hydrophobic surface: 393.11  Hydrophilic surface: 146.214
 
 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: no related molecules available.