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


PUBCHEM-ZINC01852843

 MMsINC code: MMs02826704
Type: Neutral
Formula: C13H19N3
SMILES:   [nH]1cc(c2cc(N(C)C)ccc12)CC(N)C
InChI:   InChI=1/C13H19N3/c1-9(14)6-10-8-15-13-5-4-11(16(2)3)7-12(10)13/h4-5,7-9,15H,6,14H2,1-3H3/t9-/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)=53.8902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.316 g/mol  logS: -1.65579  SlogP: 2.12357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605128  Sterimol/B1: 2.42858  Sterimol/B2: 3.0749  Sterimol/B3: 3.25863
  Sterimol/B4: 7.3589  Sterimol/L: 12.7105 
 
 Surface and Volume Properties
  Accessible surface: 457.913  Positive charged surface: 353.115  Negative charged surface: 100.528  Volume: 235.125
  Hydrophobic surface: 342.067  Hydrophilic surface: 115.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02826705
PUBCHEM-ZINC01852843