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PUBCHEM-ZINC05832849

 MMsINC code: MMs03406379
Type: Neutral
Formula: C16H24N2O
SMILES:   Oc1cc2c([nH]cc2CCN(CCC)CCC)cc1
InChI:   InChI=1/C16H24N2O/c1-3-8-18(9-4-2)10-7-13-12-17-16-6-5-14(19)11-15(13)16/h5-6,11-12,17,19H,3-4,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.381 g/mol  logS: -2.30371  SlogP: 3.53797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890974  Sterimol/B1: 2.39302  Sterimol/B2: 2.56282  Sterimol/B3: 4.71806
  Sterimol/B4: 8.41783  Sterimol/L: 15.0764 
 
 Surface and Volume Properties
  Accessible surface: 547.678  Positive charged surface: 389.208  Negative charged surface: 154.448  Volume: 284.125
  Hydrophobic surface: 402.075  Hydrophilic surface: 145.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03406380
PUBCHEM-ZINC05832849