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IFLAB-ZINC04193591

 MMsINC code: MMs02027605
Type: Neutral
Formula: C24H35N2O3P
SMILES:   P(OC1CC(CCC1C(C)C)C)(=O)(C(O)c1ccncc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H35N2O3P/c1-17(2)22-11-6-18(3)16-23(22)29-30(28,24(27)19-12-14-25-15-13-19)21-9-7-20(8-10-21)26(4)5/h7-10,12-15,17-18,22-24,27H,6,11,16H2,1-5H3/t18-,22-,23-,24+,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.529 g/mol  logS: -4.51461  SlogP: 4.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23701  Sterimol/B1: 3.47166  Sterimol/B2: 4.8092  Sterimol/B3: 6.41762
  Sterimol/B4: 6.97564  Sterimol/L: 15.6366 
 
 Surface and Volume Properties
  Accessible surface: 651.358  Positive charged surface: 491.901  Negative charged surface: 159.457  Volume: 431.625
  Hydrophobic surface: 551.656  Hydrophilic surface: 99.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.