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PUBCHEM-ZINC05930125

 MMsINC code: MMs03448916
Type: Neutral
Formula: C21H27FN4O4
SMILES:   Fc1c(N2CC(CC2)CNC(C)C)c2OCC(N3C=C(C(O)=O)C(=O)c(c23)c1N)C
InChI:   InChI=1/C21H27FN4O4/c1-10(2)24-6-12-4-5-25(7-12)18-15(22)16(23)14-17-20(18)30-9-11(3)26(17)8-13(19(14)27)21(28)29/h8,10-12,24H,4-7,9,23H2,1-3H3,(H,28,29)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.469 g/mol  logS: -3.36204  SlogP: 1.9843  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0440727  Sterimol/B1: 2.56967  Sterimol/B2: 2.88295  Sterimol/B3: 4.43063
  Sterimol/B4: 8.32581  Sterimol/L: 19.5713 
 
 Surface and Volume Properties
  Accessible surface: 670.015  Positive charged surface: 502.876  Negative charged surface: 167.138  Volume: 383.5
  Hydrophobic surface: 412.583  Hydrophilic surface: 257.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.