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IFLAB-ZINC04568867

 MMsINC code: MMs02059486
Type: Neutral
Formula: C21H24FN3O3
SMILES:   Fc1cc(ccc1)C(=O)NCC(N1CCN(CC1)C)c1cc2OCOc2cc1
InChI:   InChI=1/C21H24FN3O3/c1-24-7-9-25(10-8-24)18(15-5-6-19-20(12-15)28-14-27-19)13-23-21(26)16-3-2-4-17(22)11-16/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.439 g/mol  logS: -3.49361  SlogP: 2.3684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946405  Sterimol/B1: 2.09453  Sterimol/B2: 3.39715  Sterimol/B3: 4.39621
  Sterimol/B4: 9.45394  Sterimol/L: 18.1803 
 
 Surface and Volume Properties
  Accessible surface: 633.859  Positive charged surface: 440.691  Negative charged surface: 193.168  Volume: 361.375
  Hydrophobic surface: 537.286  Hydrophilic surface: 96.573
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02059487
IFLAB-ZINC04568867