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IBS-ZINC02386615

 MMsINC code: MMs01848533
Type: Neutral
Formula: C24H29N2O3P
SMILES:   P(OCc1ccccc1)(=O)(C(O)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H29N2O3P/c1-25(2)21-12-10-20(11-13-21)24(27)30(28,29-18-19-8-6-5-7-9-19)23-16-14-22(15-17-23)26(3)4/h5-17,24,27H,18H2,1-4H3/t24-,30-/m1/s1

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Potential Energy
Epot(MMFF94)=148.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.481 g/mol  logS: -4.24949  SlogP: 3.9216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828235  Sterimol/B1: 3.03883  Sterimol/B2: 4.31603  Sterimol/B3: 4.59544
  Sterimol/B4: 9.32737  Sterimol/L: 18.5942 
 
 Surface and Volume Properties
  Accessible surface: 732.809  Positive charged surface: 525.44  Negative charged surface: 207.369  Volume: 422
  Hydrophobic surface: 677.456  Hydrophilic surface: 55.353
 
 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.