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


PUBCHEM-ZINC06079685

 MMsINC code: MMs03532254
Type: Neutral
Formula: C19H26N4
SMILES:   n1cc(C)c(cc1)C(N1CCNCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H26N4/c1-15-14-21-9-8-18(15)19(23-12-10-20-11-13-23)16-4-6-17(7-5-16)22(2)3/h4-9,14,19-20H,10-13H2,1-3H3/t19-/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)=119.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.445 g/mol  logS: -1.76975  SlogP: 2.54612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189466  Sterimol/B1: 2.21585  Sterimol/B2: 3.22956  Sterimol/B3: 6.29849
  Sterimol/B4: 8.75319  Sterimol/L: 14.3147 
 
 Surface and Volume Properties
  Accessible surface: 565.86  Positive charged surface: 480.558  Negative charged surface: 85.3021  Volume: 328.875
  Hydrophobic surface: 517.303  Hydrophilic surface: 48.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03532255
PUBCHEM-ZINC06079685