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


PUBCHEM-ZINC03688734

 MMsINC code: MMs03042722
Type: Neutral
Formula: C28H32N2
SMILES:   [nH]1c2c(cc(cc2)C(C)(C)C)c(CCCCN)c1-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C28H32N2/c1-28(2,3)23-16-17-26-25(19-23)24(11-7-8-18-29)27(30-26)22-14-12-21(13-15-22)20-9-5-4-6-10-20/h4-6,9-10,12-17,19,30H,7-8,11,18,29H2,1-3H3

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)=106.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.578 g/mol  logS: -8.64585  SlogP: 7.08077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584594  Sterimol/B1: 3.22257  Sterimol/B2: 3.89316  Sterimol/B3: 3.9612
  Sterimol/B4: 9.22289  Sterimol/L: 20.5412 
 
 Surface and Volume Properties
  Accessible surface: 741.109  Positive charged surface: 463.958  Negative charged surface: 262.501  Volume: 430.625
  Hydrophobic surface: 598.509  Hydrophilic surface: 142.6
 
 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


MMs03042723
PUBCHEM-ZINC03688734