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ASINEX-ZINC00906045

 MMsINC code: MMs00214958
Type: Neutral
Formula: C30H30FN5O4
SMILES:   Fc1cc(N(C(C(=O)NC2CCCCC2)c2ccc(cc2)C(OC)=O)C(=O)Cn2nnc3c2ccc
c3)ccc1
InChI:   InChI=1/C30H30FN5O4/c1-40-30(39)21-16-14-20(15-17-21)28(29(38)32-23-9-3-2-4-10-23)36(24-11-7-8-22(31)18-24)27(37)19-35-26-13-6-5-12-25(26)33-34-35/h5-8,11-18,23,28H,2-4,9-10,19H2,1H3,(H,32,38)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.599 g/mol  logS: -7.02943  SlogP: 4.9423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115065  Sterimol/B1: 3.42253  Sterimol/B2: 5.68958  Sterimol/B3: 5.96886
  Sterimol/B4: 8.9735  Sterimol/L: 19.3511 
 
 Surface and Volume Properties
  Accessible surface: 838.277  Positive charged surface: 529.867  Negative charged surface: 308.41  Volume: 504.5
  Hydrophobic surface: 704.019  Hydrophilic surface: 134.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.