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PUBCHEM-ZINC05929902

 MMsINC code: MMs03448769
Type: Neutral
Formula: C21H27FN4O4
SMILES:   Fc1c(N2CC(CC2)C(NC)C)c(OC)c2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1
InChI:   InChI=1/C21H27FN4O4/c1-10(24-2)11-6-7-25(8-11)18-15(22)16(23)14-17(20(18)30-3)26(12-4-5-12)9-13(19(14)27)21(28)29/h9-12,24H,4-8,23H2,1-3H3,(H,28,29)/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.469 g/mol  logS: -3.11116  SlogP: 1.9843  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692314  Sterimol/B1: 1.97624  Sterimol/B2: 5.00196  Sterimol/B3: 5.7424
  Sterimol/B4: 6.06015  Sterimol/L: 18.2476 
 
 Surface and Volume Properties
  Accessible surface: 656.373  Positive charged surface: 495.608  Negative charged surface: 160.765  Volume: 384.75
  Hydrophobic surface: 395.618  Hydrophilic surface: 260.755
 
 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.