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IBS-ZINC05029672

 MMsINC code: MMs01915797
Type: Neutral
Formula: C22H33N2O3P
SMILES:   P(OCCC(C)C)(=O)(C(O)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H33N2O3P/c1-17(2)15-16-27-28(26,21-13-11-20(12-14-21)24(5)6)22(25)18-7-9-19(10-8-18)23(3)4/h7-14,17,22,25H,15-16H2,1-6H3/t22-,28-/m0/s1

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Potential Energy
Epot(MMFF94)=145.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -4.04101  SlogP: 3.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612841  Sterimol/B1: 2.3596  Sterimol/B2: 3.41572  Sterimol/B3: 3.78401
  Sterimol/B4: 10.6999  Sterimol/L: 18.4738 
 
 Surface and Volume Properties
  Accessible surface: 728.182  Positive charged surface: 556.244  Negative charged surface: 171.938  Volume: 413.375
  Hydrophobic surface: 639.995  Hydrophilic surface: 88.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.