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PUBCHEM-ZINC05973360

 MMsINC code: MMs03468884
Type: Neutral
Formula: C22H27NO
SMILES:   OC(CCCCC)CNCc1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C22H27NO/c1-2-3-4-10-19(24)16-23-15-18-14-17-9-5-6-11-20(17)22-13-8-7-12-21(18)22/h5-9,11-14,19,23-24H,2-4,10,15-16H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.464 g/mol  logS: -6.75324  SlogP: 5.2902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383676  Sterimol/B1: 2.72674  Sterimol/B2: 4.14142  Sterimol/B3: 4.82836
  Sterimol/B4: 6.06817  Sterimol/L: 20.2382 
 
 Surface and Volume Properties
  Accessible surface: 642.651  Positive charged surface: 417.218  Negative charged surface: 203.13  Volume: 348.375
  Hydrophobic surface: 565.144  Hydrophilic surface: 77.507
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03468885
PUBCHEM-ZINC05973360