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


PUBCHEM-ZINC05570340

 MMsINC code: MMs03309998
Type: Neutral
Formula: C22H31N2O2P
SMILES:   P(OC1CC(CCC1C(C)C)C)(=O)(NCc1cccnc1)c1ccccc1
InChI:   InChI=1/C22H31N2O2P/c1-17(2)21-12-11-18(3)14-22(21)26-27(25,20-9-5-4-6-10-20)24-16-19-8-7-13-23-15-19/h4-10,13,15,17-18,21-22H,11-12,14,16H2,1-3H3,(H,24,25)/t18-,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)=84.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -4.6063  SlogP: 4.3634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286559  Sterimol/B1: 2.49102  Sterimol/B2: 5.30866  Sterimol/B3: 7.71961
  Sterimol/B4: 7.97515  Sterimol/L: 14.874 
 
 Surface and Volume Properties
  Accessible surface: 637.11  Positive charged surface: 425.701  Negative charged surface: 211.409  Volume: 390.125
  Hydrophobic surface: 552.009  Hydrophilic surface: 85.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.