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


ENAMINE-ZINC05446734

 MMsINC code: MMs01614813
Type: Neutral
Formula: C22H30NO3P
SMILES:   P(OC1CC(CCC1C(C)C)C)(=O)(C(O)c1cccnc1)c1ccccc1
InChI:   InChI=1/C22H30NO3P/c1-16(2)20-12-11-17(3)14-21(20)26-27(25,19-9-5-4-6-10-19)22(24)18-8-7-13-23-15-18/h4-10,13,15-17,20-22,24H,11-12,14H2,1-3H3/t17-,20+,21-,22+,27+/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)=106.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -4.5872  SlogP: 4.1788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118504  Sterimol/B1: 2.9288  Sterimol/B2: 3.96269  Sterimol/B3: 4.5502
  Sterimol/B4: 9.03836  Sterimol/L: 15.2538 
 
 Surface and Volume Properties
  Accessible surface: 624.274  Positive charged surface: 433.189  Negative charged surface: 191.085  Volume: 388
  Hydrophobic surface: 511.126  Hydrophilic surface: 113.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.