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CHEMBRIDGE-ZINC02494096

 MMsINC code: MMs00711079
Type: Neutral
Formula: C17H21NO2
SMILES:   O1CCN(CC1)CCCOc1cc2c(cc1)cccc2
InChI:   InChI=1/C17H21NO2/c1-2-5-16-14-17(7-6-15(16)4-1)20-11-3-8-18-9-12-19-13-10-18/h1-2,4-7,14H,3,8-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.70428  SlogP: 2.9409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208228  Sterimol/B1: 3.12094  Sterimol/B2: 3.15816  Sterimol/B3: 3.88099
  Sterimol/B4: 4.31947  Sterimol/L: 18.2477 
 
 Surface and Volume Properties
  Accessible surface: 547.613  Positive charged surface: 387.072  Negative charged surface: 149.47  Volume: 281.625
  Hydrophobic surface: 524.839  Hydrophilic surface: 22.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00711080
CHEMBRIDGE-ZINC02494096