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


PUBCHEM-ZINC03689828

 MMsINC code: MMs03043281
Type: Neutral
Formula: C28H33N3
SMILES:   [nH]1c2c(cc(cc2)-c2ccccc2)c(CCCCN)c1-c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C28H33N3/c1-3-31(4-2)24-16-13-22(14-17-24)28-25(12-8-9-19-29)26-20-23(15-18-27(26)30-28)21-10-6-5-7-11-21/h5-7,10-11,13-18,20,30H,3-4,8-9,12,19,29H2,1-2H3

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)=101.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.593 g/mol  logS: -7.2081  SlogP: 6.62947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466851  Sterimol/B1: 2.61703  Sterimol/B2: 4.7172  Sterimol/B3: 6.11385
  Sterimol/B4: 7.16798  Sterimol/L: 20.0496 
 
 Surface and Volume Properties
  Accessible surface: 764.995  Positive charged surface: 501.039  Negative charged surface: 247.507  Volume: 445.125
  Hydrophobic surface: 614.648  Hydrophilic surface: 150.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03043282
PUBCHEM-ZINC03689828