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


OTAVA-ZINC04226590

 MMsINC code: MMs02583206
Type: Neutral
Formula: C15H19N3O2
SMILES:   OC(=O)c1c2nc(cc(NCCN(C)C)c2ccc1)C
InChI:   InChI=1/C15H19N3O2/c1-10-9-13(16-7-8-18(2)3)11-5-4-6-12(15(19)20)14(11)17-10/h4-6,9H,7-8H2,1-3H3,(H,16,17)(H,19,20)

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)=82.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -1.95056  SlogP: 2.21492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02544  Sterimol/B1: 1.969  Sterimol/B2: 2.74439  Sterimol/B3: 3.48702
  Sterimol/B4: 8.88193  Sterimol/L: 16.6724 
 
 Surface and Volume Properties
  Accessible surface: 529.679  Positive charged surface: 392.337  Negative charged surface: 131.751  Volume: 271.75
  Hydrophobic surface: 416.115  Hydrophilic surface: 113.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.