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ASINEX-ZINC04897675

 MMsINC code: MMs00398192
Type: Neutral
Formula: C24H28FN3O3
SMILES:   Fc1cc(ccc1)CC(NC(=O)C)C(=O)NC1CCN(CC1)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H28FN3O3/c1-16-6-8-19(9-7-16)24(31)28-12-10-21(11-13-28)27-23(30)22(26-17(2)29)15-18-4-3-5-20(25)14-18/h3-9,14,21-22H,10-13,15H2,1-2H3,(H,26,29)(H,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.346 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: 0.0645079  Sterimol/B1: 2.43452  Sterimol/B2: 3.92311  Sterimol/B3: 6.00595
  Sterimol/B4: 6.53073  Sterimol/L: 20.6254 
 
 Surface and Volume Properties
  Accessible surface: 722.304  Positive charged surface: 446.523  Negative charged surface: 275.78  Volume: 411.375
  Hydrophobic surface: 625.622  Hydrophilic surface: 96.682
 
 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.