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IFLAB-ZINC04303782

 MMsINC code: MMs02037298
Type: Neutral
Formula: C23H28FN3O3
SMILES:   Fc1ccc(N2CCN(CC2)C(CNC(=O)CCC)c2cc3OCOc3cc2)cc1
InChI:   InChI=1/C23H28FN3O3/c1-2-3-23(28)25-15-20(17-4-9-21-22(14-17)30-16-29-21)27-12-10-26(11-13-27)19-7-5-18(24)6-8-19/h4-9,14,20H,2-3,10-13,15-16H2,1H3,(H,25,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.493 g/mol  logS: -4.27392  SlogP: 3.4295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167928  Sterimol/B1: 3.69355  Sterimol/B2: 4.73882  Sterimol/B3: 5.24167
  Sterimol/B4: 10.3198  Sterimol/L: 15.7405 
 
 Surface and Volume Properties
  Accessible surface: 702.238  Positive charged surface: 481.08  Negative charged surface: 221.157  Volume: 395.125
  Hydrophobic surface: 568.309  Hydrophilic surface: 133.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02037299
IFLAB-ZINC04303782