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NCID-ZINC04539162

 MMsINC code: MMs02390960
Type: Neutral
Formula: C23H33NO2
SMILES:   OC1CCC2C3C(CCC12C)c1cc(CN2CCCC2)c(O)cc1CC3
InChI:   InChI=1/C23H33NO2/c1-23-9-8-17-18(20(23)6-7-22(23)26)5-4-15-13-21(25)16(12-19(15)17)14-24-10-2-3-11-24/h12-13,17-18,20,22,25-26H,2-11,14H2,1H3/t17-,18+,20-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.522 g/mol  logS: -4.64222  SlogP: 4.47137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729855  Sterimol/B1: 2.53417  Sterimol/B2: 3.26786  Sterimol/B3: 4.91937
  Sterimol/B4: 7.08754  Sterimol/L: 16.586 
 
 Surface and Volume Properties
  Accessible surface: 609.739  Positive charged surface: 481.506  Negative charged surface: 128.233  Volume: 365.625
  Hydrophobic surface: 506.316  Hydrophilic surface: 103.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02390961
NCID-ZINC04539162