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PUBCHEM-ZINC06036550

 MMsINC code: MMs03506423
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1506 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: 0.21304  Sterimol/B1: 2.25292  Sterimol/B2: 2.93938  Sterimol/B3: 5.22891
  Sterimol/B4: 8.52405  Sterimol/L: 14.327 
 
 Surface and Volume Properties
  Accessible surface: 564.844  Positive charged surface: 382.353  Negative charged surface: 182.491  Volume: 334.625
  Hydrophobic surface: 530.987  Hydrophilic surface: 33.857
 
 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


MMs03506424
PUBCHEM-ZINC06036550