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CHEMDIV-ZINC06818494

 MMsINC code: MMs01042004
Type: Neutral
Formula: C21H26FN3O
SMILES:   Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)N1CCN(CC1)C1CCCC1
InChI:   InChI=1/C21H26FN3O/c1-15-19(14-20(23-15)16-6-8-17(22)9-7-16)21(26)25-12-10-24(11-13-25)18-4-2-3-5-18/h6-9,14,18,23H,2-5,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.457 g/mol  logS: -3.87444  SlogP: 3.82962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116307  Sterimol/B1: 2.35817  Sterimol/B2: 2.79343  Sterimol/B3: 5.85643
  Sterimol/B4: 8.64059  Sterimol/L: 16.2461 
 
 Surface and Volume Properties
  Accessible surface: 621.63  Positive charged surface: 409.958  Negative charged surface: 211.673  Volume: 353.125
  Hydrophobic surface: 564.942  Hydrophilic surface: 56.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01042005
CHEMDIV-ZINC06818494