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PUBCHEM-ZINC02002098

 MMsINC code: MMs02844061
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CC(O)CCNC1CCCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H27NO2/c22-18(13-14-21-17-9-2-1-3-10-17)15-23-20-12-6-8-16-7-4-5-11-19(16)20/h4-8,11-12,17-18,21-22H,1-3,9-10,13-15H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.55045  SlogP: 3.8919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287965  Sterimol/B1: 3.1566  Sterimol/B2: 3.45882  Sterimol/B3: 3.68397
  Sterimol/B4: 6.80264  Sterimol/L: 19.7655 
 
 Surface and Volume Properties
  Accessible surface: 629.358  Positive charged surface: 431.832  Negative charged surface: 186.454  Volume: 331.625
  Hydrophobic surface: 575.183  Hydrophilic surface: 54.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02844062
PUBCHEM-ZINC02002098