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CHEMBRIDGE-ZINC02903108

 MMsINC code: MMs00739636
Type: Neutral
Formula: C17H23NO2
SMILES:   O(CCCCCNCCO)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H23NO2/c19-12-11-18-10-4-1-5-13-20-17-9-8-15-6-2-3-7-16(15)14-17/h2-3,6-9,14,18-19H,1,4-5,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -3.48285  SlogP: 2.9708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109525  Sterimol/B1: 2.5057  Sterimol/B2: 2.83996  Sterimol/B3: 3.69747
  Sterimol/B4: 4.49375  Sterimol/L: 20.7677 
 
 Surface and Volume Properties
  Accessible surface: 592.229  Positive charged surface: 416.061  Negative charged surface: 165.097  Volume: 290
  Hydrophobic surface: 516.17  Hydrophilic surface: 76.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00739637
CHEMBRIDGE-ZINC02903108