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PUBCHEM-ZINC06095898

 MMsINC code: MMs03541971
Type: Neutral
Formula: C21H27NO
SMILES:   OC(CC(c1ccccc1)c1ccccc1)CN1CCCCC1
InChI:   InChI=1/C21H27NO/c23-20(17-22-14-8-3-9-15-22)16-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,20-21,23H,3,8-9,14-17H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -3.71364  SlogP: 4.0554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11088  Sterimol/B1: 2.52661  Sterimol/B2: 3.62444  Sterimol/B3: 4.20064
  Sterimol/B4: 8.09674  Sterimol/L: 16.2472 
 
 Surface and Volume Properties
  Accessible surface: 597.804  Positive charged surface: 411.503  Negative charged surface: 186.301  Volume: 335.875
  Hydrophobic surface: 561.865  Hydrophilic surface: 35.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03541972
PUBCHEM-ZINC06095898