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ENAMINE-ZINC06087047

 MMsINC code: MMs01655506
Type: Neutral
Formula: C21H33NO2
SMILES:   O(CC(O)CN1CC2C(CCCC2)CC1)c1ccccc1C(C)C
InChI:   InChI=1/C21H33NO2/c1-16(2)20-9-5-6-10-21(20)24-15-19(23)14-22-12-11-17-7-3-4-8-18(17)13-22/h5-6,9-10,16-19,23H,3-4,7-8,11-15H2,1-2H3/t17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.5 g/mol  logS: -4.72106  SlogP: 4.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783461  Sterimol/B1: 2.31403  Sterimol/B2: 3.51268  Sterimol/B3: 5.65016
  Sterimol/B4: 6.29993  Sterimol/L: 16.8456 
 
 Surface and Volume Properties
  Accessible surface: 634.554  Positive charged surface: 477.556  Negative charged surface: 156.999  Volume: 357
  Hydrophobic surface: 553.931  Hydrophilic surface: 80.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01655507
ENAMINE-ZINC06087047