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IBS-ZINC05219180

 MMsINC code: MMs01932552
Type: Neutral
Formula: C16H22N2O2
SMILES:   O(C)c1cc2c([nH]cc2C(O)CN2CCCCC2)cc1
InChI:   InChI=1/C16H22N2O2/c1-20-12-5-6-15-13(9-12)14(10-17-15)16(19)11-18-7-3-2-4-8-18/h5-6,9-10,16-17,19H,2-4,7-8,11H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -2.14822  SlogP: 2.7913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640144  Sterimol/B1: 2.57224  Sterimol/B2: 3.26048  Sterimol/B3: 3.44019
  Sterimol/B4: 8.25208  Sterimol/L: 14.4371 
 
 Surface and Volume Properties
  Accessible surface: 525.666  Positive charged surface: 386.956  Negative charged surface: 133.846  Volume: 277.625
  Hydrophobic surface: 429.029  Hydrophilic surface: 96.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01932553
IBS-ZINC05219180