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


PUBCHEM-ZINC04490447

 MMsINC code: MMs03125959
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(NC(Cc1ccccc1)c1ccccc1)c1n(nc(c1)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C27H27N3O/c1-19-14-15-23(16-20(19)2)25-18-26(30(3)29-25)27(31)28-24(22-12-8-5-9-13-22)17-21-10-6-4-7-11-21/h4-16,18,24H,17H2,1-3H3,(H,28,31)/t24-/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)=89.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -6.95427  SlogP: 5.87241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136768  Sterimol/B1: 2.61622  Sterimol/B2: 6.67277  Sterimol/B3: 6.89786
  Sterimol/B4: 7.42997  Sterimol/L: 17.376 
 
 Surface and Volume Properties
  Accessible surface: 736.655  Positive charged surface: 445.359  Negative charged surface: 291.296  Volume: 426
  Hydrophobic surface: 692.06  Hydrophilic surface: 44.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.