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


PUBCHEM-ZINC04396117

 MMsINC code: MMs03118717
Type: Neutral
Formula: C17H22N3O3P
SMILES:   P1(Oc2c(c(cnc2C)CO)C1NCc1ccccc1)(=O)CCN
InChI:   InChI=1/C17H22N3O3P/c1-12-16-15(14(11-21)10-19-12)17(24(22,23-16)8-7-18)20-9-13-5-3-2-4-6-13/h2-6,10,17,20-21H,7-9,11,18H2,1H3/t17-,24-/m0/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)=89.4299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.355 g/mol  logS: -1.1145  SlogP: 1.85802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154365  Sterimol/B1: 2.48586  Sterimol/B2: 4.05773  Sterimol/B3: 6.27418
  Sterimol/B4: 7.42336  Sterimol/L: 14.8812 
 
 Surface and Volume Properties
  Accessible surface: 601.912  Positive charged surface: 408.702  Negative charged surface: 193.21  Volume: 327.25
  Hydrophobic surface: 422.416  Hydrophilic surface: 179.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03118718
PUBCHEM-ZINC04396117