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ANALYTICONDISCOVERY-ZINC05415874

 MMsINC code: MMs00037429
Type: Neutral
Formula: C26H32FN3O4
SMILES:   Fc1ccc(cc1)CNC(=O)CC1CCN(CC1CC)C(=O)Nc1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C26H32FN3O4/c1-3-19-17-30(26(33)29-23-7-5-6-21(14-23)25(32)34-4-2)13-12-20(19)15-24(31)28-16-18-8-10-22(27)11-9-18/h5-11,14,19-20H,3-4,12-13,15-17H2,1-2H3,(H,28,31)(H,29,33)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.557 g/mol  logS: -5.49421  SlogP: 4.8553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414457  Sterimol/B1: 2.29977  Sterimol/B2: 2.66623  Sterimol/B3: 5.5962
  Sterimol/B4: 8.58041  Sterimol/L: 25.3802 
 
 Surface and Volume Properties
  Accessible surface: 806.268  Positive charged surface: 530.672  Negative charged surface: 275.596  Volume: 454.125
  Hydrophobic surface: 654.185  Hydrophilic surface: 152.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.