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


ENAMINE-ZINC02686782

 MMsINC code: MMs01285648
Type: Neutral
Formula: C21H27N3O4
SMILES:   O1c2c(OCC1COCC(O)CN1CCN(CC1)c1ncccc1)cccc2
InChI:   InChI=1/C21H27N3O4/c25-17(13-23-9-11-24(12-10-23)21-7-3-4-8-22-21)14-26-15-18-16-27-19-5-1-2-6-20(19)28-18/h1-8,17-18,25H,9-16H2/t17-,18-/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)=163.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -2.39618  SlogP: 1.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333157  Sterimol/B1: 2.84304  Sterimol/B2: 3.2742  Sterimol/B3: 3.76035
  Sterimol/B4: 6.45085  Sterimol/L: 21.8249 
 
 Surface and Volume Properties
  Accessible surface: 707.039  Positive charged surface: 530.962  Negative charged surface: 176.077  Volume: 376.125
  Hydrophobic surface: 622.279  Hydrophilic surface: 84.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01285649
ENAMINE-ZINC02686782