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


CHEMDIV-ZINC05384772

 MMsINC code: MMs00995996
Type: Neutral
Formula: C27H31N3O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31N3O/c1-21(2)22-13-15-25(16-14-22)28-27(31)30-19-17-29(18-20-30)26(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,21,26H,17-20H2,1-2H3,(H,28,31)

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)=121.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.565 g/mol  logS: -6.40909  SlogP: 5.8446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479461  Sterimol/B1: 2.45499  Sterimol/B2: 5.27491  Sterimol/B3: 5.45748
  Sterimol/B4: 6.21949  Sterimol/L: 19.4254 
 
 Surface and Volume Properties
  Accessible surface: 731.019  Positive charged surface: 487.689  Negative charged surface: 243.33  Volume: 430.25
  Hydrophobic surface: 656.475  Hydrophilic surface: 74.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00995997
CHEMDIV-ZINC05384772