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IBS-ZINC02397442

 MMsINC code: MMs01850704
Type: Neutral
Formula: C20H27N2O3P
SMILES:   P(OC1CCCCC1)(=O)(C(O)c1ncccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H27N2O3P/c1-22(2)16-11-13-18(14-12-16)26(24,25-17-8-4-3-5-9-17)20(23)19-10-6-7-15-21-19/h6-7,10-15,17,20,23H,3-5,8-9H2,1-2H3/t20-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -2.9201  SlogP: 3.1167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129043  Sterimol/B1: 2.16778  Sterimol/B2: 4.61941  Sterimol/B3: 6.17692
  Sterimol/B4: 6.96931  Sterimol/L: 16.7401 
 
 Surface and Volume Properties
  Accessible surface: 623.591  Positive charged surface: 454.251  Negative charged surface: 169.341  Volume: 366.625
  Hydrophobic surface: 577.087  Hydrophilic surface: 46.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.