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PUBCHEM-ZINC06417368

 MMsINC code: MMs03718460
Type: Neutral
Formula: C23H35FN2O2
SMILES:   Fc1ccc(N2CCN(CC2)CC(O)COC2C(C3CC2(CC3)C)(C)C)cc1
InChI:   InChI=1/C23H35FN2O2/c1-22(2)17-8-9-23(3,14-17)21(22)28-16-20(27)15-25-10-12-26(13-11-25)19-6-4-18(24)5-7-19/h4-7,17,20-21,27H,8-16H2,1-3H3/t17-,20-,21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.228 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: 0.0557231  Sterimol/B1: 2.69723  Sterimol/B2: 2.78692  Sterimol/B3: 5.07342
  Sterimol/B4: 6.48625  Sterimol/L: 19.7775 
 
 Surface and Volume Properties
  Accessible surface: 671.735  Positive charged surface: 480.232  Negative charged surface: 191.503  Volume: 398.375
  Hydrophobic surface: 582.108  Hydrophilic surface: 89.627
 
 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


MMs03718461
PUBCHEM-ZINC06417368