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PUBCHEM-ZINC03873597

 MMsINC code: MMs03081993
Type: Neutral
Formula: C20H27N2O3P
SMILES:   P(=O)(N(Cc1ccccc1)C(CC(C)C)C(=O)NO)(C)c1ccccc1
InChI:   InChI=1/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -4.10826  SlogP: 2.8383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367103  Sterimol/B1: 2.36915  Sterimol/B2: 5.02726  Sterimol/B3: 5.83556
  Sterimol/B4: 7.91047  Sterimol/L: 14.9628 
 
 Surface and Volume Properties
  Accessible surface: 587.063  Positive charged surface: 326.502  Negative charged surface: 260.561  Volume: 364
  Hydrophobic surface: 420.247  Hydrophilic surface: 166.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.