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CHEMBRIDGE-ZINC00758020

 MMsINC code: MMs00644187
Type: Neutral
Formula: C23H31FN2O2
SMILES:   Fc1ccc(N2CCN(CC2)CC(O)COc2cc(C)c(cc2)C(C)C)cc1
InChI:   InChI=1/C23H31FN2O2/c1-17(2)23-9-8-22(14-18(23)3)28-16-21(27)15-25-10-12-26(13-11-25)20-6-4-19(24)5-7-20/h4-9,14,17,21,27H,10-13,15-16H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.511 g/mol  logS: -5.27446  SlogP: 3.81942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258442  Sterimol/B1: 2.2142  Sterimol/B2: 3.31872  Sterimol/B3: 4.4499
  Sterimol/B4: 6.33424  Sterimol/L: 22.6469 
 
 Surface and Volume Properties
  Accessible surface: 701.419  Positive charged surface: 477.428  Negative charged surface: 223.991  Volume: 392.375
  Hydrophobic surface: 599.899  Hydrophilic surface: 101.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00644188
CHEMBRIDGE-ZINC00758020