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


ENAMINE-ZINC03393610

 MMsINC code: MMs01415335
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CC(=O)c1c2c([nH]c1)cccc2)C(=O)/C(=C\c1cc(n(CCC(C)C)c1C)C)/
C#N
InChI:   InChI=1/C25H27N3O3/c1-16(2)9-10-28-17(3)11-19(18(28)4)12-20(13-26)25(30)31-15-24(29)22-14-27-23-8-6-5-7-21(22)23/h5-8,11-12,14,16,27H,9-10,15H2,1-4H3/b20-12-

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)=87.3857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.57197  SlogP: 5.23182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544937  Sterimol/B1: 2.371  Sterimol/B2: 4.96967  Sterimol/B3: 6.51364
  Sterimol/B4: 7.82324  Sterimol/L: 20.8267 
 
 Surface and Volume Properties
  Accessible surface: 746.238  Positive charged surface: 448.533  Negative charged surface: 292.029  Volume: 420.375
  Hydrophobic surface: 528.689  Hydrophilic surface: 217.549
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.