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CHEMBRIDGE-ZINC04685489

 MMsINC code: MMs00776721
Type: Neutral
Formula: C24H27NO2
SMILES:   O(CC)c1cc(ccc1OC)CNC(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H27NO2/c1-3-27-24-17-20(14-15-23(24)26-2)18-25-22(21-12-8-5-9-13-21)16-19-10-6-4-7-11-19/h4-15,17,22,25H,3,16,18H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.485 g/mol  logS: -5.15062  SlogP: 5.52937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083271  Sterimol/B1: 2.89994  Sterimol/B2: 4.03926  Sterimol/B3: 4.75531
  Sterimol/B4: 9.36121  Sterimol/L: 14.5871 
 
 Surface and Volume Properties
  Accessible surface: 678.99  Positive charged surface: 461.509  Negative charged surface: 217.481  Volume: 382.625
  Hydrophobic surface: 631.868  Hydrophilic surface: 47.122
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00776722
CHEMBRIDGE-ZINC04685489