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


CHEMDIV-ZINC02023439

 MMsINC code: MMs00869725
Type: Neutral
Formula: C30H27N3O
SMILES:   O1c2cc(N3CCc4c3cccc4)c3c(c2N=CC12N(c1c(cccc1)C2(C)C)C)cccc3
InChI:   InChI=1/C30H27N3O/c1-29(2)23-13-7-9-15-25(23)32(3)30(29)19-31-28-22-12-6-5-11-21(22)26(18-27(28)34-30)33-17-16-20-10-4-8-14-24(20)33/h4-15,18-19H,16-17H2,1-3H3/t30-/m1/s1

Download   format file 
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)=249.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.566 g/mol  logS: -7.91908  SlogP: 6.75257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13325  Sterimol/B1: 2.61557  Sterimol/B2: 6.01809  Sterimol/B3: 6.38562
  Sterimol/B4: 6.38968  Sterimol/L: 15.7011 
 
 Surface and Volume Properties
  Accessible surface: 685.879  Positive charged surface: 436.314  Negative charged surface: 244.377  Volume: 441.75
  Hydrophobic surface: 628.444  Hydrophilic surface: 57.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.