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


PUBCHEM-ZINC03755818

 MMsINC code: MMs03070928
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(c1cc(ccc1)C(N1CCC(CC1)C(O)=O)Cc1ncccc1)c1ccccc1
InChI:   InChI=1/C25H26N2O3/c28-25(29)19-12-15-27(16-13-19)24(18-21-8-4-5-14-26-21)20-7-6-11-23(17-20)30-22-9-2-1-3-10-22/h1-11,14,17,19,24H,12-13,15-16,18H2,(H,28,29)/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)=114.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -4.06789  SlogP: 5.04977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185037  Sterimol/B1: 3.09872  Sterimol/B2: 5.74517  Sterimol/B3: 5.87948
  Sterimol/B4: 6.47764  Sterimol/L: 16.4559 
 
 Surface and Volume Properties
  Accessible surface: 650.468  Positive charged surface: 413.771  Negative charged surface: 236.696  Volume: 396.625
  Hydrophobic surface: 559.168  Hydrophilic surface: 91.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.