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PUBCHEM-ZINC02018585

 MMsINC code: MMs02854210
Type: Neutral
Formula: C18H24N2O
SMILES:   O=C1CCCc2c1n(c1c2cccc1)CCN(CC)CC
InChI:   InChI=1/C18H24N2O/c1-3-19(4-2)12-13-20-16-10-6-5-8-14(16)15-9-7-11-17(21)18(15)20/h5-6,8,10H,3-4,7,9,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -2.84649  SlogP: 3.76847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834515  Sterimol/B1: 2.3701  Sterimol/B2: 4.52285  Sterimol/B3: 5.47441
  Sterimol/B4: 6.3531  Sterimol/L: 13.4645 
 
 Surface and Volume Properties
  Accessible surface: 538.563  Positive charged surface: 374.673  Negative charged surface: 158.504  Volume: 304
  Hydrophobic surface: 466.909  Hydrophilic surface: 71.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02854211
PUBCHEM-ZINC02018585