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CHEMDIV-ZINC06565362

 MMsINC code: MMs00998942
Type: Neutral
Formula: C24H23FN2O2
SMILES:   Fc1cc(NC(=O)C2C(C3=C(N=C2C)CCCC3=O)c2ccc(cc2)C)ccc1
InChI:   InChI=1/C24H23FN2O2/c1-14-9-11-16(12-10-14)22-21(24(29)27-18-6-3-5-17(25)13-18)15(2)26-19-7-4-8-20(28)23(19)22/h3,5-6,9-13,21-22H,4,7-8H2,1-2H3,(H,27,29)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.458 g/mol  logS: -5.42536  SlogP: 4.95422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142493  Sterimol/B1: 3.22375  Sterimol/B2: 3.96871  Sterimol/B3: 5.20457
  Sterimol/B4: 7.91682  Sterimol/L: 17.4804 
 
 Surface and Volume Properties
  Accessible surface: 638.998  Positive charged surface: 373.97  Negative charged surface: 265.028  Volume: 374.875
  Hydrophobic surface: 580.645  Hydrophilic surface: 58.353
 
 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


MMs00998943
CHEMDIV-ZINC06565362


MMs00998945
CHEMDIV-ZINC06565362


MMs00998944
CHEMDIV-ZINC06565362