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PUBCHEM-ZINC05807959

 MMsINC code: MMs03394069
Type: Neutral
Formula: C23H35FN2O2
SMILES:   Fc1ccccc1N1CCN(CC1)CC(O)COC1C(C2CC1(CC2)C)(C)C
InChI:   InChI=1/C23H35FN2O2/c1-22(2)17-8-9-23(3,14-17)21(22)28-16-18(27)15-25-10-12-26(13-11-25)20-7-5-4-6-19(20)24/h4-7,17-18,21,27H,8-16H2,1-3H3/t17-,18-,21+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.543 g/mol  logS: -3.77028  SlogP: 3.54  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638312  Sterimol/B1: 2.34072  Sterimol/B2: 3.63579  Sterimol/B3: 4.56988
  Sterimol/B4: 6.93381  Sterimol/L: 20.247 
 
 Surface and Volume Properties
  Accessible surface: 678.541  Positive charged surface: 488.245  Negative charged surface: 190.296  Volume: 399.75
  Hydrophobic surface: 583.302  Hydrophilic surface: 95.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03394070
PUBCHEM-ZINC05807959