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MAYBRIDGE-ZINC04324379

 MMsINC code: MMs02166536
Type: Neutral
Formula: C26H29FN2O2
SMILES:   Fc1ccc(OCC(O)CN2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C26H29FN2O2/c27-23-11-13-25(14-12-23)31-20-24(30)19-28-15-17-29(18-16-28)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24,26,30H,15-20H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.528 g/mol  logS: -5.00812  SlogP: 4.0681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524599  Sterimol/B1: 2.44246  Sterimol/B2: 3.30316  Sterimol/B3: 4.69177
  Sterimol/B4: 9.0486  Sterimol/L: 20.6478 
 
 Surface and Volume Properties
  Accessible surface: 736.338  Positive charged surface: 461.966  Negative charged surface: 274.372  Volume: 420.875
  Hydrophobic surface: 687.823  Hydrophilic surface: 48.515
 
 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


MMs02166537
MAYBRIDGE-ZINC04324379