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PUBCHEM-ZINC03635348

 MMsINC code: MMs03029448
Type: Neutral
Formula: C20H27NO
SMILES:   OC(C(CNCCCC)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H27NO/c1-3-4-15-21-16-17(2)20(22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,21-22H,3-4,15-16H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -4.13848  SlogP: 4.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988715  Sterimol/B1: 3.64053  Sterimol/B2: 3.69241  Sterimol/B3: 4.23428
  Sterimol/B4: 7.04551  Sterimol/L: 16.9091 
 
 Surface and Volume Properties
  Accessible surface: 587.359  Positive charged surface: 389.59  Negative charged surface: 197.769  Volume: 326.5
  Hydrophobic surface: 516.408  Hydrophilic surface: 70.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03029449
PUBCHEM-ZINC03635348