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


PUBCHEM-ZINC05116274

 MMsINC code: MMs03204029
Type: Neutral
Formula: C19H28N4O
SMILES:   O=C(Nc1ccc(cc1)C)CCCCC(NCCc1[nH]cnc1)C
InChI:   InChI=1/C19H28N4O/c1-15-7-9-17(10-8-15)23-19(24)6-4-3-5-16(2)21-12-11-18-13-20-14-22-18/h7-10,13-14,16,21H,3-6,11-12H2,1-2H3,(H,20,22)(H,23,24)/t16-/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)=50.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -3.22878  SlogP: 3.43779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279509  Sterimol/B1: 2.7472  Sterimol/B2: 3.99822  Sterimol/B3: 4.62422
  Sterimol/B4: 5.53355  Sterimol/L: 22.4671 
 
 Surface and Volume Properties
  Accessible surface: 684.26  Positive charged surface: 512.272  Negative charged surface: 171.988  Volume: 349
  Hydrophobic surface: 563.553  Hydrophilic surface: 120.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03204030
PUBCHEM-ZINC05116274