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IBS-ZINC04728667

 MMsINC code: MMs01889559
Type: Neutral
Formula: C19H33NO
SMILES:   Oc1c(cc(cc1C(C)(C)C)CN(CC)CC)C(C)(C)C
InChI:   InChI=1/C19H33NO/c1-9-20(10-2)13-14-11-15(18(3,4)5)17(21)16(12-14)19(6,7)8/h11-12,21H,9-10,13H2,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.479 g/mol  logS: -4.96106  SlogP: 5.0954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171752  Sterimol/B1: 2.12376  Sterimol/B2: 4.35476  Sterimol/B3: 5.54083
  Sterimol/B4: 7.7371  Sterimol/L: 12.646 
 
 Surface and Volume Properties
  Accessible surface: 564.487  Positive charged surface: 408.206  Negative charged surface: 156.282  Volume: 334.875
  Hydrophobic surface: 407.453  Hydrophilic surface: 157.034
 
 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


MMs01889560
IBS-ZINC04728667