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


CHEMBRIDGE-ZINC01188729

 MMsINC code: MMs00684160
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1c2cc(ccc2OC1)COCC(O)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C20H25N3O4/c24-17(14-25-13-16-4-5-18-19(11-16)27-15-26-18)12-22-7-9-23(10-8-22)20-3-1-2-6-21-20/h1-6,11,17,24H,7-10,12-15H2/t17-/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)=151.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -2.07524  SlogP: 1.7764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336434  Sterimol/B1: 3.7154  Sterimol/B2: 3.90998  Sterimol/B3: 4.49948
  Sterimol/B4: 4.95043  Sterimol/L: 21.4937 
 
 Surface and Volume Properties
  Accessible surface: 675.064  Positive charged surface: 511.654  Negative charged surface: 163.41  Volume: 356.375
  Hydrophobic surface: 543.711  Hydrophilic surface: 131.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00684161
CHEMBRIDGE-ZINC01188729