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NCID-ZINC01668869

 MMsINC code: MMs02304960
Type: Neutral
Formula: C21H27NO
SMILES:   OC(C(N1CCCCC1)c1ccccc1)(CC)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-2-21(23,19-14-8-4-9-15-19)20(18-12-6-3-7-13-18)22-16-10-5-11-17-22/h3-4,6-9,12-15,20,23H,2,5,10-11,16-17H2,1H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.10482  SlogP: 4.9184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203657  Sterimol/B1: 2.52443  Sterimol/B2: 3.03825  Sterimol/B3: 5.16456
  Sterimol/B4: 9.888  Sterimol/L: 14.1767 
 
 Surface and Volume Properties
  Accessible surface: 542  Positive charged surface: 370.524  Negative charged surface: 171.477  Volume: 328.25
  Hydrophobic surface: 506.286  Hydrophilic surface: 35.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02304961
NCID-ZINC01668869