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


PUBCHEM-ZINC06045843

 MMsINC code: MMs03512392
Type: Neutral
Formula: C25H23N3O2
SMILES:   OC(=O)C1N(CCCC1)C(c1cc2c(nc1)cccc2)c1nc2c(cc1)cccc2
InChI:   InChI=1/C25H23N3O2/c29-25(30)23-11-5-6-14-28(23)24(19-15-18-8-2-3-9-20(18)26-16-19)22-13-12-17-7-1-4-10-21(17)27-22/h1-4,7-10,12-13,15-16,23-24H,5-6,11,14H2,(H,29,30)/t23-,24+/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)=139.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -5.10422  SlogP: 4.907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192376  Sterimol/B1: 2.25893  Sterimol/B2: 3.40615  Sterimol/B3: 5.25158
  Sterimol/B4: 9.2755  Sterimol/L: 16.0092 
 
 Surface and Volume Properties
  Accessible surface: 644.658  Positive charged surface: 401.702  Negative charged surface: 234.644  Volume: 383.375
  Hydrophobic surface: 559.572  Hydrophilic surface: 85.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.