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CHEMBRIDGE-ZINC03628041

 MMsINC code: MMs00753987
Type: Neutral
Formula: C22H27NO2
SMILES:   Oc1c(cccc1C)C(CC(=O)NC1CCCCC1)c1ccccc1
InChI:   InChI=1/C22H27NO2/c1-16-9-8-14-19(22(16)25)20(17-10-4-2-5-11-17)15-21(24)23-18-12-6-3-7-13-18/h2,4-5,8-11,14,18,20,25H,3,6-7,12-13,15H2,1H3,(H,23,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -4.38652  SlogP: 4.67152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145268  Sterimol/B1: 2.30427  Sterimol/B2: 3.15465  Sterimol/B3: 5.49646
  Sterimol/B4: 9.34115  Sterimol/L: 16.1751 
 
 Surface and Volume Properties
  Accessible surface: 628.461  Positive charged surface: 429.546  Negative charged surface: 198.914  Volume: 351.125
  Hydrophobic surface: 573.479  Hydrophilic surface: 54.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.