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CHEMBRIDGE-ZINC01179451

 MMsINC code: MMs00681633
Type: Neutral
Formula: C24H28FN3O3
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)C1CCN(CC1)Cc1cc2OCOc2cc1
InChI:   InChI=1/C24H28FN3O3/c25-20-3-1-2-4-21(20)27-11-13-28(14-12-27)24(29)19-7-9-26(10-8-19)16-18-5-6-22-23(15-18)31-17-30-22/h1-6,15,19H,7-14,16-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.504 g/mol  logS: -3.75244  SlogP: 3.3816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057562  Sterimol/B1: 2.26251  Sterimol/B2: 4.77937  Sterimol/B3: 5.60051
  Sterimol/B4: 5.92979  Sterimol/L: 20.6268 
 
 Surface and Volume Properties
  Accessible surface: 699.285  Positive charged surface: 496.064  Negative charged surface: 203.221  Volume: 405.625
  Hydrophobic surface: 601.557  Hydrophilic surface: 97.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00681634
CHEMBRIDGE-ZINC01179451