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


PUBCHEM-ZINC00801030

 MMsINC code: MMs02738470
Type: Neutral
Formula: C24H28N2O2
SMILES:   Oc1c2ncccc2ccc1C(NC(=O)CC(C)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H28N2O2/c1-15(2)14-21(27)26-22(19-9-7-17(8-10-19)16(3)4)20-12-11-18-6-5-13-25-23(18)24(20)28/h5-13,15-16,22,28H,14H2,1-4H3,(H,26,27)/t22-/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)=94.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -6.26943  SlogP: 5.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13581  Sterimol/B1: 2.51042  Sterimol/B2: 3.16765  Sterimol/B3: 5.10687
  Sterimol/B4: 11.5383  Sterimol/L: 16.6576 
 
 Surface and Volume Properties
  Accessible surface: 685.203  Positive charged surface: 455.436  Negative charged surface: 224.08  Volume: 387.875
  Hydrophobic surface: 531.08  Hydrophilic surface: 154.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.