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


PUBCHEM-ZINC02029789

MMsINC code: MMs02858741

Type: Neutral
Formula: C13H19N3
SMILES:   [nH]1cc(c2cc(N(C)C)ccc12)CN(C)C
InChI:   InChI=1/C13H19N3/c1-15(2)9-10-8-14-13-6-5-11(16(3)4)7-12(10)13/h5-8,14H,9H2,1-4H3

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)=64.8358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.316 g/mol  logS: -1.47364  SlogP: 2.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655646  Sterimol/B1: 2.42775  Sterimol/B2: 4.26489  Sterimol/B3: 4.33412
  Sterimol/B4: 5.34983  Sterimol/L: 12.6087 
 
 Surface and Volume Properties
  Accessible surface: 460.188  Positive charged surface: 384.248  Negative charged surface: 71.9187  Volume: 235.625
  Hydrophobic surface: 409.912  Hydrophilic surface: 50.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02858742
PUBCHEM-ZINC02029789