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CHEMBLOCK-ZINC04722127

 MMsINC code: MMs00573602
Type: Neutral
Formula: C23H22FN3O3
SMILES:   Fc1ccc(cc1)CN1C(=O)C(N2CCC(CC2)c2oc3c(n2)cccc3)CC1=O
InChI:   InChI=1/C23H22FN3O3/c24-17-7-5-15(6-8-17)14-27-21(28)13-19(23(27)29)26-11-9-16(10-12-26)22-25-18-3-1-2-4-20(18)30-22/h1-8,16,19H,9-14H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.445 g/mol  logS: -4.7541  SlogP: 3.7404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570269  Sterimol/B1: 3.53427  Sterimol/B2: 3.86943  Sterimol/B3: 4.09865
  Sterimol/B4: 4.84105  Sterimol/L: 21.5451 
 
 Surface and Volume Properties
  Accessible surface: 674.961  Positive charged surface: 411.099  Negative charged surface: 263.862  Volume: 375.625
  Hydrophobic surface: 574.979  Hydrophilic surface: 99.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00573603
CHEMBLOCK-ZINC04722127