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IBS-ZINC05035109

MMsINC code: MMs01917001

Type: Neutral
Formula: C22H32NO3P
SMILES:   P(OCCCC)(OCCCC)(=O)C(NCc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H32NO3P/c1-3-5-17-25-27(24,26-18-6-4-2)22(21-15-11-8-12-16-21)23-19-20-13-9-7-10-14-20/h7-16,22-23H,3-6,17-19H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -4.88325  SlogP: 5.5932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220681  Sterimol/B1: 2.76127  Sterimol/B2: 4.44173  Sterimol/B3: 7.47779
  Sterimol/B4: 9.43559  Sterimol/L: 18.3023 
 
 Surface and Volume Properties
  Accessible surface: 745.177  Positive charged surface: 504.011  Negative charged surface: 241.165  Volume: 407.25
  Hydrophobic surface: 666.108  Hydrophilic surface: 79.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.