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


CHEMDIV-ZINC03585446

 MMsINC code: MMs00910987
Type: Neutral
Formula: C28H29N3O
SMILES:   O=C(NC(CCc1ccccc1)C)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C28H29N3O/c1-19-15-20(2)17-23(16-19)30-27-18-25(24-11-7-8-12-26(24)31-27)28(32)29-21(3)13-14-22-9-5-4-6-10-22/h4-12,15-18,21H,13-14H2,1-3H3,(H,29,32)(H,30,31)/t21-/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)=106.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -7.35732  SlogP: 6.34631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773986  Sterimol/B1: 2.245  Sterimol/B2: 5.74312  Sterimol/B3: 6.67053
  Sterimol/B4: 8.08472  Sterimol/L: 18.624 
 
 Surface and Volume Properties
  Accessible surface: 766.872  Positive charged surface: 456.74  Negative charged surface: 305.144  Volume: 437
  Hydrophobic surface: 687.682  Hydrophilic surface: 79.19
 
 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: no related molecules available.