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


PUBCHEM-ZINC04749528

 MMsINC code: MMs03165857
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1N(CC(=O)NCCC)C(c2c1cccc2)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C23H25N3O2/c1-4-13-24-20(27)14-26-22(16-9-5-6-10-17(16)23(26)28)21-15(2)25(3)19-12-8-7-11-18(19)21/h5-12,22H,4,13-14H2,1-3H3,(H,24,27)/t22-/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)=76.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.51417  SlogP: 4.01282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216983  Sterimol/B1: 4.55386  Sterimol/B2: 5.51096  Sterimol/B3: 5.739
  Sterimol/B4: 7.21414  Sterimol/L: 15.3758 
 
 Surface and Volume Properties
  Accessible surface: 657.139  Positive charged surface: 422.035  Negative charged surface: 233.972  Volume: 377.75
  Hydrophobic surface: 558.875  Hydrophilic surface: 98.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.