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IFLAB-ZINC02456856

 MMsINC code: MMs01990005
Type: Neutral
Formula: C23H28N2O3
SMILES:   OC(=O)c1ccccc1C(=O)N1CCN(CC1)C(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H28N2O3/c1-16(2)18-8-10-19(11-9-18)17(3)24-12-14-25(15-13-24)22(26)20-6-4-5-7-21(20)23(27)28/h4-11,16-17H,12-15H2,1-3H3,(H,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.04062  SlogP: 4.1227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108565  Sterimol/B1: 2.90076  Sterimol/B2: 4.06332  Sterimol/B3: 4.47421
  Sterimol/B4: 8.84929  Sterimol/L: 16.3858 
 
 Surface and Volume Properties
  Accessible surface: 659.411  Positive charged surface: 447.672  Negative charged surface: 211.739  Volume: 382.875
  Hydrophobic surface: 499.889  Hydrophilic surface: 159.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.