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CHEMDIV-ZINC05043839

 MMsINC code: MMs00982873
Type: Neutral
Formula: C25H28FN3O2
SMILES:   Fc1ccccc1-c1oc(C)c(n1)CN1CCC(CC1)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C25H28FN3O2/c1-17-7-9-19(10-8-17)15-27-24(30)20-11-13-29(14-12-20)16-23-18(2)31-25(28-23)21-5-3-4-6-22(21)26/h3-10,20H,11-16H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.516 g/mol  logS: -6.24106  SlogP: 5.15874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880972  Sterimol/B1: 2.71187  Sterimol/B2: 4.52555  Sterimol/B3: 5.40025
  Sterimol/B4: 8.51168  Sterimol/L: 20.6912 
 
 Surface and Volume Properties
  Accessible surface: 753.402  Positive charged surface: 484.757  Negative charged surface: 268.646  Volume: 413.375
  Hydrophobic surface: 677.659  Hydrophilic surface: 75.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00982874
CHEMDIV-ZINC05043839