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PUBCHEM-ZINC05509486

 MMsINC code: MMs03291364
Type: Neutral
Formula: C15H20N2O
SMILES:   O=C(C(N(CC)CC)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H20N2O/c1-4-17(5-2)11(3)15(18)13-10-16-14-9-7-6-8-12(13)14/h6-11,16H,4-5H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -2.85921  SlogP: 3.0809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856114  Sterimol/B1: 2.1548  Sterimol/B2: 2.58768  Sterimol/B3: 4.50363
  Sterimol/B4: 6.41485  Sterimol/L: 14.1017 
 
 Surface and Volume Properties
  Accessible surface: 481.728  Positive charged surface: 298.069  Negative charged surface: 177.924  Volume: 257.75
  Hydrophobic surface: 362.472  Hydrophilic surface: 119.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03291365
PUBCHEM-ZINC05509486