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FDA-ZINC03782486

 MMsINC code: MMs01725869
Type: Ionized
Formula: C29H39FN3O3+
SMILES:   Fc1cc2c(cc1)C(C(C)C)C(OC(=O)COC)(CC2)CC[NH+](CCCc1[nH]c2c(n1
)cccc2)C
InChI:   InChI=1/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/p+1/t28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.647 g/mol  logS: -6.24148  SlogP: 3.85374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0828044  Sterimol/B1: 2.57704  Sterimol/B2: 6.51184  Sterimol/B3: 7.08742
  Sterimol/B4: 7.90481  Sterimol/L: 21.907 
 
 Surface and Volume Properties
  Accessible surface: 843.294  Positive charged surface: 592.127  Negative charged surface: 251.168  Volume: 503.625
  Hydrophobic surface: 703.027  Hydrophilic surface: 140.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs01725868
FDA-ZINC03782486