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PUBCHEM-ZINC05998300

 MMsINC code: MMs03482339
Type: Neutral
Formula: C18H27NO2
SMILES:   O(C)C1CCCC(N2CCC(CC2)c2ccccc2)C1O
InChI:   InChI=1/C18H27NO2/c1-21-17-9-5-8-16(18(17)20)19-12-10-15(11-13-19)14-6-3-2-4-7-14/h2-4,6-7,15-18,20H,5,8-13H2,1H3/t16-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -2.43899  SlogP: 2.7944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613914  Sterimol/B1: 2.3816  Sterimol/B2: 3.32719  Sterimol/B3: 3.95812
  Sterimol/B4: 6.14555  Sterimol/L: 17.1723 
 
 Surface and Volume Properties
  Accessible surface: 550.723  Positive charged surface: 417.051  Negative charged surface: 133.672  Volume: 304.25
  Hydrophobic surface: 504.63  Hydrophilic surface: 46.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03482340
PUBCHEM-ZINC05998300