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ENAMINE-ZINC06202118

 MMsINC code: MMs01659588
Type: Neutral
Formula: C19H29NO2
SMILES:   O(CC(O)CN1CC2(CC(CC1C2)(C)C)C)c1ccccc1
InChI:   InChI=1/C19H29NO2/c1-18(2)9-15-10-19(3,13-18)14-20(15)11-16(21)12-22-17-7-5-4-6-8-17/h4-8,15-16,21H,9-14H2,1-3H3/t15-,16+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.446 g/mol  logS: -3.54391  SlogP: 3.3269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761645  Sterimol/B1: 2.51894  Sterimol/B2: 2.91925  Sterimol/B3: 5.48536
  Sterimol/B4: 6.72898  Sterimol/L: 16.2514 
 
 Surface and Volume Properties
  Accessible surface: 569.459  Positive charged surface: 399.472  Negative charged surface: 169.987  Volume: 323.25
  Hydrophobic surface: 484.703  Hydrophilic surface: 84.756
 
 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


MMs01659589
ENAMINE-ZINC06202118