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COMGENEX-ZINC06690778

 MMsINC code: MMs01186304
Type: Neutral
Formula: C22H24FN3O3
SMILES:   Fc1ccccc1CC(=O)NCCc1nc2cc(ccc2n1CC(C)C)C(O)=O
InChI:   InChI=1/C22H24FN3O3/c1-14(2)13-26-19-8-7-16(22(28)29)11-18(19)25-20(26)9-10-24-21(27)12-15-5-3-4-6-17(15)23/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,24,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.45 g/mol  logS: -4.56251  SlogP: 3.69734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775859  Sterimol/B1: 2.14653  Sterimol/B2: 3.86536  Sterimol/B3: 4.24894
  Sterimol/B4: 9.00122  Sterimol/L: 19.7328 
 
 Surface and Volume Properties
  Accessible surface: 680.709  Positive charged surface: 421.565  Negative charged surface: 259.144  Volume: 378.5
  Hydrophobic surface: 482.004  Hydrophilic surface: 198.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01186305
COMGENEX-ZINC06690778