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PUBCHEM-ZINC06412424

 MMsINC code: MMs03715607
Type: Neutral
Formula: C20H27NO
SMILES:   OC(CC)CN(Cc1c2c(c3CCCCc3c1)cccc2)C
InChI:   InChI=1/C20H27NO/c1-3-17(22)14-21(2)13-16-12-15-8-4-5-9-18(15)20-11-7-6-10-19(16)20/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -5.33689  SlogP: 4.18764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618327  Sterimol/B1: 2.5453  Sterimol/B2: 4.49501  Sterimol/B3: 4.79304
  Sterimol/B4: 5.60981  Sterimol/L: 16.7054 
 
 Surface and Volume Properties
  Accessible surface: 564.891  Positive charged surface: 411.765  Negative charged surface: 144.245  Volume: 324.5
  Hydrophobic surface: 506.656  Hydrophilic surface: 58.235
 
 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


MMs03715608
PUBCHEM-ZINC06412424