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ASINEX-ZINC04897628

 MMsINC code: MMs00398157
Type: Neutral
Formula: C24H28FN3O3
SMILES:   Fc1ccc(cc1)CC(NC(=O)C)C(=O)NC1CCN(CC1)C(=O)c1cc(ccc1)C
InChI:   InChI=1/C24H28FN3O3/c1-16-4-3-5-19(14-16)24(31)28-12-10-21(11-13-28)27-23(30)22(26-17(2)29)15-18-6-8-20(25)9-7-18/h3-9,14,21-22H,10-13,15H2,1-2H3,(H,26,29)(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.504 g/mol  logS: -4.92817  SlogP: 2.60229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859739  Sterimol/B1: 2.36196  Sterimol/B2: 3.99683  Sterimol/B3: 6.99242
  Sterimol/B4: 7.38306  Sterimol/L: 20.0947 
 
 Surface and Volume Properties
  Accessible surface: 724.058  Positive charged surface: 451.828  Negative charged surface: 272.23  Volume: 409
  Hydrophobic surface: 627.995  Hydrophilic surface: 96.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.