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CHEMBRIDGE-ZINC04030972

 MMsINC code: MMs00760111
Type: Neutral
Formula: C20H33NO2
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C20H33NO2/c1-14(2)19-10-9-15(3)11-20(19)23-13-18(22)12-21-16(4)7-6-8-17(21)5/h9-11,14,16-18,22H,6-8,12-13H2,1-5H3/t16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.489 g/mol  logS: -4.20401  SlogP: 4.12102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870013  Sterimol/B1: 2.00998  Sterimol/B2: 3.75711  Sterimol/B3: 4.69799
  Sterimol/B4: 9.00669  Sterimol/L: 16.0078 
 
 Surface and Volume Properties
  Accessible surface: 632.276  Positive charged surface: 447.325  Negative charged surface: 184.951  Volume: 350.5
  Hydrophobic surface: 514.426  Hydrophilic surface: 117.85
 
 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


MMs00760112
CHEMBRIDGE-ZINC04030972