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ENAMINE-ZINC05694312

 MMsINC code: MMs01634360
Type: Neutral
Formula: C22H30N2O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)Cc1cc(C(C)C)c(cc1O)C
InChI:   InChI=1/C22H30N2O2/c1-16(2)19-14-18(21(25)13-17(19)3)15-23-9-11-24(12-10-23)20-7-5-6-8-22(20)26-4/h5-8,13-14,16,25H,9-12,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.79363  SlogP: 4.42122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110269  Sterimol/B1: 2.49497  Sterimol/B2: 3.95247  Sterimol/B3: 5.89171
  Sterimol/B4: 5.98675  Sterimol/L: 16.5571 
 
 Surface and Volume Properties
  Accessible surface: 654.897  Positive charged surface: 490.882  Negative charged surface: 164.016  Volume: 369.25
  Hydrophobic surface: 551.515  Hydrophilic surface: 103.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01634361
ENAMINE-ZINC05694312