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CHEMDIV-ZINC04729047

 MMsINC code: MMs00944489
Type: Neutral
Formula: C24H31FN2O3
SMILES:   Fc1ccc(cc1)-c1n(CC(=O)NC2CCCC(C)C2C)c(C)c(c1)C(OCC)=O
InChI:   InChI=1/C24H31FN2O3/c1-5-30-24(29)20-13-22(18-9-11-19(25)12-10-18)27(17(20)4)14-23(28)26-21-8-6-7-15(2)16(21)3/h9-13,15-16,21H,5-8,14H2,1-4H3,(H,26,28)/t15-,16+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.521 g/mol  logS: -5.7953  SlogP: 4.98662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562559  Sterimol/B1: 2.46471  Sterimol/B2: 3.94442  Sterimol/B3: 5.53103
  Sterimol/B4: 9.21585  Sterimol/L: 19.3595 
 
 Surface and Volume Properties
  Accessible surface: 706.61  Positive charged surface: 458.588  Negative charged surface: 248.022  Volume: 412
  Hydrophobic surface: 584.086  Hydrophilic surface: 122.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.