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


PUBCHEM-ZINC02022222

 MMsINC code: MMs02857051
Type: Neutral
Formula: C16H20N2O
SMILES:   O=C1c2n(c3c(c2CCC1CN(C)C)cccc3)C
InChI:   InChI=1/C16H20N2O/c1-17(2)10-11-8-9-13-12-6-4-5-7-14(12)18(3)15(13)16(11)19/h4-7,11H,8-10H2,1-3H3/t11-/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)=52.4021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -2.06663  SlogP: 2.84417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638657  Sterimol/B1: 2.0093  Sterimol/B2: 3.03556  Sterimol/B3: 3.76778
  Sterimol/B4: 7.1694  Sterimol/L: 14.8126 
 
 Surface and Volume Properties
  Accessible surface: 491.844  Positive charged surface: 380.274  Negative charged surface: 106.009  Volume: 267
  Hydrophobic surface: 468.383  Hydrophilic surface: 23.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02857052
PUBCHEM-ZINC02022222