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PUBCHEM-ZINC06020733

 MMsINC code: MMs03495879
Type: Neutral
Formula: C21H27NO
SMILES:   OC(C(CN1CCCCC1)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-18(17-22-15-9-4-10-16-22)21(23,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,18,23H,4,9-10,15-17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -3.97938  SlogP: 4.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183882  Sterimol/B1: 2.29452  Sterimol/B2: 3.01151  Sterimol/B3: 4.90701
  Sterimol/B4: 8.54758  Sterimol/L: 14.6393 
 
 Surface and Volume Properties
  Accessible surface: 563.185  Positive charged surface: 376.321  Negative charged surface: 186.864  Volume: 332
  Hydrophobic surface: 524.861  Hydrophilic surface: 38.324
 
 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


MMs03495880
PUBCHEM-ZINC06020733