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PUBCHEM-ZINC02019730

 MMsINC code: MMs02855342
Type: Neutral
Formula: C20H33NO
SMILES:   O(CCN(C)C)C1(CCCCC1C)c1ccccc1C(C)C
InChI:   InChI=1/C20H33NO/c1-16(2)18-11-6-7-12-19(18)20(22-15-14-21(4)5)13-9-8-10-17(20)3/h6-7,11-12,16-17H,8-10,13-15H2,1-5H3/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.49 g/mol  logS: -4.57624  SlogP: 5.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40949  Sterimol/B1: 4.10173  Sterimol/B2: 5.14841  Sterimol/B3: 5.3735
  Sterimol/B4: 5.76651  Sterimol/L: 11.7032 
 
 Surface and Volume Properties
  Accessible surface: 527.65  Positive charged surface: 416.064  Negative charged surface: 111.585  Volume: 338.875
  Hydrophobic surface: 489.658  Hydrophilic surface: 37.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02855343
PUBCHEM-ZINC02019730