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CHEMBRIDGE-ZINC02494168

 MMsINC code: MMs00711113
Type: Neutral
Formula: C18H25NO
SMILES:   O(CCCCN(CC)CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H25NO/c1-3-19(4-2)14-7-8-15-20-18-13-9-11-16-10-5-6-12-17(16)18/h5-6,9-13H,3-4,7-8,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.404 g/mol  logS: -4.26899  SlogP: 4.3406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367357  Sterimol/B1: 2.83065  Sterimol/B2: 3.11387  Sterimol/B3: 4.43469
  Sterimol/B4: 6.50965  Sterimol/L: 17.3224 
 
 Surface and Volume Properties
  Accessible surface: 577.54  Positive charged surface: 396.224  Negative charged surface: 170.494  Volume: 300.875
  Hydrophobic surface: 531.825  Hydrophilic surface: 45.715
 
 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


MMs00711114
CHEMBRIDGE-ZINC02494168