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ASINEX-ZINC04895812

 MMsINC code: MMs00397939
Type: Neutral
Formula: C22H28FN3O4
SMILES:   Fc1ccc(cc1)C(N(C(=O)c1c(noc1C)C)CCOC)C(=O)NC1CCCC1
InChI:   InChI=1/C22H28FN3O4/c1-14-19(15(2)30-25-14)22(28)26(12-13-29-3)20(16-8-10-17(23)11-9-16)21(27)24-18-6-4-5-7-18/h8-11,18,20H,4-7,12-13H2,1-3H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.481 g/mol  logS: -4.03216  SlogP: 3.41474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329005  Sterimol/B1: 2.55356  Sterimol/B2: 3.54034  Sterimol/B3: 7.38153
  Sterimol/B4: 9.92583  Sterimol/L: 14.8185 
 
 Surface and Volume Properties
  Accessible surface: 626.622  Positive charged surface: 421.834  Negative charged surface: 204.789  Volume: 393.5
  Hydrophobic surface: 569.233  Hydrophilic surface: 57.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.