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CHEMBRIDGE-ZINC04949417

 MMsINC code: MMs00813218
Type: Neutral
Formula: C25H27FN2O2
SMILES:   Fc1ccccc1N1CCN(CC1)CC(O)COc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H27FN2O2/c26-24-8-4-5-9-25(24)28-16-14-27(15-17-28)18-22(29)19-30-23-12-10-21(11-13-23)20-6-2-1-3-7-20/h1-13,22,29H,14-19H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.501 g/mol  logS: -5.72256  SlogP: 4.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204769  Sterimol/B1: 3.0719  Sterimol/B2: 3.5606  Sterimol/B3: 4.0735
  Sterimol/B4: 4.76481  Sterimol/L: 24.6395 
 
 Surface and Volume Properties
  Accessible surface: 721.886  Positive charged surface: 440.174  Negative charged surface: 270.457  Volume: 402.25
  Hydrophobic surface: 663.079  Hydrophilic surface: 58.807
 
 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


MMs00813219
CHEMBRIDGE-ZINC04949417