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PUBCHEM-ZINC00971576

 MMsINC code: MMs02746705
Type: Neutral
Formula: C20H33NO
SMILES:   O(C(c1ccccc1C)C1CCCCC1)CCN(CC)CC
InChI:   InChI=1/C20H33NO/c1-4-21(5-2)15-16-22-20(18-12-7-6-8-13-18)19-14-10-9-11-17(19)3/h9-11,14,18,20H,4-8,12-13,15-16H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.49 g/mol  logS: -4.70168  SlogP: 5.07032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240987  Sterimol/B1: 2.65508  Sterimol/B2: 5.21968  Sterimol/B3: 5.88051
  Sterimol/B4: 6.77399  Sterimol/L: 12.6636 
 
 Surface and Volume Properties
  Accessible surface: 592.958  Positive charged surface: 438.28  Negative charged surface: 154.679  Volume: 342.25
  Hydrophobic surface: 550.941  Hydrophilic surface: 42.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02746706
PUBCHEM-ZINC00971576