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CHEMBRIDGE-ZINC02893790

 MMsINC code: MMs00737227
Type: Neutral
Formula: C22H37NO
SMILES:   Oc1c(cc(cc1C(C)(C)C)CN(C)C1CCCCC1)C(C)(C)C
InChI:   InChI=1/C22H37NO/c1-21(2,3)18-13-16(14-19(20(18)24)22(4,5)6)15-23(7)17-11-9-8-10-12-17/h13-14,17,24H,8-12,15H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.544 g/mol  logS: -5.77778  SlogP: 6.0181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936076  Sterimol/B1: 2.49089  Sterimol/B2: 3.61908  Sterimol/B3: 3.79765
  Sterimol/B4: 9.56747  Sterimol/L: 15.3131 
 
 Surface and Volume Properties
  Accessible surface: 619.871  Positive charged surface: 465.625  Negative charged surface: 154.246  Volume: 374
  Hydrophobic surface: 498.74  Hydrophilic surface: 121.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00737228
CHEMBRIDGE-ZINC02893790