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


PUBCHEM-ZINC02160012

 MMsINC code: MMs02877783
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(N2CCC2=O)C(=O)Nc2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C25H29N3O3/c1-15(2)17-6-8-18(9-7-17)26-25(30)24(28-13-12-22(28)29)23-16(3)27(4)21-11-10-19(31-5)14-20(21)23/h6-11,14-15,24H,12-13H2,1-5H3,(H,26,30)/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)=139.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.50425  SlogP: 4.98552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715332  Sterimol/B1: 3.32823  Sterimol/B2: 4.73373  Sterimol/B3: 5.34565
  Sterimol/B4: 7.6389  Sterimol/L: 16.8508 
 
 Surface and Volume Properties
  Accessible surface: 687.934  Positive charged surface: 436.893  Negative charged surface: 177.452  Volume: 419
  Hydrophobic surface: 571.966  Hydrophilic surface: 115.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.