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MAYBRIDGE-ZINC04307643

 MMsINC code: MMs02165130
Type: Neutral
Formula: C25H27FN2O2
SMILES:   Fc1ccc(N2CCN(CC2)Cc2ccc(OCc3ccccc3)cc2OC)cc1
InChI:   InChI=1/C25H27FN2O2/c1-29-25-17-24(30-19-20-5-3-2-4-6-20)12-7-21(25)18-27-13-15-28(16-14-27)23-10-8-22(26)9-11-23/h2-12,17H,13-16,18-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.501 g/mol  logS: -5.29056  SlogP: 5.2683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733015  Sterimol/B1: 2.07124  Sterimol/B2: 2.11812  Sterimol/B3: 6.68507
  Sterimol/B4: 8.68575  Sterimol/L: 20.7976 
 
 Surface and Volume Properties
  Accessible surface: 723.169  Positive charged surface: 485.195  Negative charged surface: 237.974  Volume: 403
  Hydrophobic surface: 695.394  Hydrophilic surface: 27.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02165131
MAYBRIDGE-ZINC04307643