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


CHEMDIV-ZINC03055484

 MMsINC code: MMs00908739
Type: Neutral
Formula: C28H29N3O
SMILES:   O=C(NC(CCc1ccccc1)C)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C
InChI:   InChI=1/C28H29N3O/c1-19-13-16-25(20(2)17-19)30-27-18-24(23-11-7-8-12-26(23)31-27)28(32)29-21(3)14-15-22-9-5-4-6-10-22/h4-13,16-18,21H,14-15H2,1-3H3,(H,29,32)(H,30,31)/t21-/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)=110.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -7.04387  SlogP: 6.34631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608739  Sterimol/B1: 2.96476  Sterimol/B2: 3.79607  Sterimol/B3: 4.96623
  Sterimol/B4: 10.0466  Sterimol/L: 19.7433 
 
 Surface and Volume Properties
  Accessible surface: 763.074  Positive charged surface: 457.673  Negative charged surface: 299.84  Volume: 439.5
  Hydrophobic surface: 692.241  Hydrophilic surface: 70.833
 
 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.