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CHEMBRIDGE-ZINC02885554

 MMsINC code: MMs00735651
Type: Neutral
Formula: C18H23NO
SMILES:   O(CCCCN1CCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H23NO/c1-2-10-17-16(8-1)9-7-11-18(17)20-15-6-5-14-19-12-3-4-13-19/h1-2,7-11H,3-6,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -4.16695  SlogP: 4.0946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021931  Sterimol/B1: 2.90911  Sterimol/B2: 3.31969  Sterimol/B3: 3.45891
  Sterimol/B4: 6.53399  Sterimol/L: 18.0608 
 
 Surface and Volume Properties
  Accessible surface: 564.763  Positive charged surface: 393.922  Negative charged surface: 159.771  Volume: 292
  Hydrophobic surface: 559.092  Hydrophilic surface: 5.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00735652
CHEMBRIDGE-ZINC02885554