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


PUBCHEM-ZINC06417535

 MMsINC code: MMs03718659
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(C(=O)CCc1n(CC2CCCCC2)c(C)c(C(=O)N)c1-c1ccc(cc1)C#N)C
InChI:   InChI=1/C24H29N3O3/c1-16-22(24(26)29)23(19-10-8-17(14-25)9-11-19)20(12-13-21(28)30-2)27(16)15-18-6-4-3-5-7-18/h8-11,18H,3-7,12-13,15H2,1-2H3,(H2,26,29)

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)=65.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.71734  SlogP: 4.38637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178944  Sterimol/B1: 2.56655  Sterimol/B2: 3.59384  Sterimol/B3: 6.31998
  Sterimol/B4: 10.5091  Sterimol/L: 16.9525 
 
 Surface and Volume Properties
  Accessible surface: 703.286  Positive charged surface: 484.274  Negative charged surface: 219.011  Volume: 407.875
  Hydrophobic surface: 492.285  Hydrophilic surface: 211.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.