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


PUBCHEM-ZINC03687963

 MMsINC code: MMs03042410
Type: Neutral
Formula: C26H31N3
SMILES:   [nH]1c2c(cc(cc2)C(CC)C)c(CCCCN)c1-c1c2c(nc(cc2)C)ccc1
InChI:   InChI=1/C26H31N3/c1-4-17(2)19-12-14-25-23(16-19)22(8-5-6-15-27)26(29-25)21-9-7-10-24-20(21)13-11-18(3)28-24/h7,9-14,16-17,29H,4-6,8,15,27H2,1-3H3/t17-/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)=77.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.555 g/mol  logS: -7.1214  SlogP: 6.48639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155068  Sterimol/B1: 4.46456  Sterimol/B2: 5.26035  Sterimol/B3: 5.68524
  Sterimol/B4: 7.5287  Sterimol/L: 17.9128 
 
 Surface and Volume Properties
  Accessible surface: 726.318  Positive charged surface: 502.482  Negative charged surface: 217.356  Volume: 412.625
  Hydrophobic surface: 578.775  Hydrophilic surface: 147.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03042411
PUBCHEM-ZINC03687963