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CHEMDIV-ZINC06818463

 MMsINC code: MMs01041970
Type: Neutral
Formula: C22H28FN3O
SMILES:   Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)N1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C22H28FN3O/c1-16-20(15-21(24-16)17-5-7-18(23)8-6-17)22(27)26-13-9-19(10-14-26)25-11-3-2-4-12-25/h5-8,15,19,24H,2-4,9-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.484 g/mol  logS: -4.07621  SlogP: 4.21972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828813  Sterimol/B1: 2.36253  Sterimol/B2: 2.51673  Sterimol/B3: 5.77636
  Sterimol/B4: 8.63487  Sterimol/L: 17.6964 
 
 Surface and Volume Properties
  Accessible surface: 648.714  Positive charged surface: 437.507  Negative charged surface: 211.206  Volume: 368.875
  Hydrophobic surface: 592.508  Hydrophilic surface: 56.206
 
 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


MMs01041971
CHEMDIV-ZINC06818463