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NCID-ZINC01706388

 MMsINC code: MMs02334834
Type: Neutral
Formula: C21H27NO2
SMILES:   O1CCN(CC1)C(C(O)c1c2c(c3CCCCc3c1)cccc2)C
InChI:   InChI=1/C21H27NO2/c1-15(22-10-12-24-13-11-22)21(23)20-14-16-6-2-3-7-17(16)18-8-4-5-9-19(18)20/h4-5,8-9,14-15,21,23H,2-3,6-7,10-13H2,1H3/t15-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -5.4266  SlogP: 3.56814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731828  Sterimol/B1: 2.41627  Sterimol/B2: 2.73255  Sterimol/B3: 4.57071
  Sterimol/B4: 7.94483  Sterimol/L: 15.658 
 
 Surface and Volume Properties
  Accessible surface: 564.203  Positive charged surface: 402.045  Negative charged surface: 151.138  Volume: 334
  Hydrophobic surface: 501.186  Hydrophilic surface: 63.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02334835
NCID-ZINC01706388