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


OTAVA-ZINC05511025

 MMsINC code: MMs02599011
Type: Neutral
Formula: C16H21N3O2
SMILES:   OC(=O)c1cnc2c(cc(N(C)C)cc2)c1NCC(C)C
InChI:   InChI=1/C16H21N3O2/c1-10(2)8-18-15-12-7-11(19(3)4)5-6-14(12)17-9-13(15)16(20)21/h5-7,9-10H,8H2,1-4H3,(H,17,18)(H,20,21)

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)=134.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -2.39744  SlogP: 3.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760912  Sterimol/B1: 2.15215  Sterimol/B2: 2.46814  Sterimol/B3: 4.32774
  Sterimol/B4: 8.93328  Sterimol/L: 13.1956 
 
 Surface and Volume Properties
  Accessible surface: 511.742  Positive charged surface: 385.849  Negative charged surface: 121.686  Volume: 286.5
  Hydrophobic surface: 362.698  Hydrophilic surface: 149.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02599012
OTAVA-ZINC05511025