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


CHEMDIV-ZINC04793555

 MMsINC code: MMs00956913
Type: Neutral
Formula: C28H27N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)Nc1cc(ccc1)CC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C28H27N3O2/c1-4-18-10-9-11-19(16-18)29-27(32)25-21-13-5-6-14-22(21)28(33)31(3)26(25)23-17-30(2)24-15-8-7-12-20(23)24/h5-17,25-26H,4H2,1-3H3,(H,29,32)/t25-,26-/m1/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)=122.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.543 g/mol  logS: -6.42083  SlogP: 5.74457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237055  Sterimol/B1: 4.65255  Sterimol/B2: 5.18418  Sterimol/B3: 5.43173
  Sterimol/B4: 5.84276  Sterimol/L: 15.8386 
 
 Surface and Volume Properties
  Accessible surface: 671.959  Positive charged surface: 447.111  Negative charged surface: 222.255  Volume: 434.5
  Hydrophobic surface: 599.005  Hydrophilic surface: 72.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.