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PUBCHEM-ZINC03616308

 MMsINC code: MMs03023173
Type: Neutral
Formula: C16H24N2O
SMILES:   O=C(NC(C1CC1)c1ccccc1)C(NCCC)C
InChI:   InChI=1/C16H24N2O/c1-3-11-17-12(2)16(19)18-15(14-9-10-14)13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11H2,1-2H3,(H,18,19)/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.381 g/mol  logS: -2.78285  SlogP: 2.7375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655905  Sterimol/B1: 3.06348  Sterimol/B2: 3.73139  Sterimol/B3: 4.04123
  Sterimol/B4: 5.51692  Sterimol/L: 16.7049 
 
 Surface and Volume Properties
  Accessible surface: 553.315  Positive charged surface: 367.783  Negative charged surface: 185.532  Volume: 286.125
  Hydrophobic surface: 438.35  Hydrophilic surface: 114.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03023174
PUBCHEM-ZINC03616308