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PUBCHEM-ZINC04672229

 MMsINC code: MMs03151498
Type: Neutral
Formula: C16H21NO2
SMILES:   OC1N(C2CCCC(C)C2C)C(=O)c2c1cccc2
InChI:   InChI=1/C16H21NO2/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(17)19/h3-4,7-8,10-11,14-15,18H,5-6,9H2,1-2H3/t10-,11+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.349 g/mol  logS: -3.41374  SlogP: 3.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155947  Sterimol/B1: 2.74481  Sterimol/B2: 3.09583  Sterimol/B3: 4.67716
  Sterimol/B4: 5.72744  Sterimol/L: 14.1839 
 
 Surface and Volume Properties
  Accessible surface: 475.873  Positive charged surface: 319.92  Negative charged surface: 155.953  Volume: 264
  Hydrophobic surface: 383.041  Hydrophilic surface: 92.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.