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CHEMDIV-ZINC06565362

 MMsINC code: MMs00998944
Type: Tautomer
Formula: C24H23FN2O2
SMILES:   Fc1cc(NC(=O)C2C(C3C(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/h3,5-7,9-13,21-23H,4,8H2,1-2H3,(H,27,29)/t21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.458 g/mol  logS: -4.97048  SlogP: 4.81012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162297  Sterimol/B1: 1.97014  Sterimol/B2: 3.61148  Sterimol/B3: 4.84387
  Sterimol/B4: 11.2866  Sterimol/L: 15.2176 
 
 Surface and Volume Properties
  Accessible surface: 638.088  Positive charged surface: 383.746  Negative charged surface: 254.343  Volume: 372
  Hydrophobic surface: 570.51  Hydrophilic surface: 67.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00998942
CHEMDIV-ZINC06565362