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PUBCHEM-ZINC05996016

 MMsINC code: MMs03479980
Type: Neutral
Formula: C16H21NO2
SMILES:   O(C(=O)C1C2N(C(CC1c1ccccc1)CC2)C)C
InChI:   InChI=1/C16H21NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.349 g/mol  logS: -2.26  SlogP: 2.4259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171962  Sterimol/B1: 3.15202  Sterimol/B2: 3.914  Sterimol/B3: 4.49261
  Sterimol/B4: 5.25555  Sterimol/L: 12.6974 
 
 Surface and Volume Properties
  Accessible surface: 472.173  Positive charged surface: 356.171  Negative charged surface: 116.002  Volume: 261.75
  Hydrophobic surface: 451.234  Hydrophilic surface: 20.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03479981
PUBCHEM-ZINC05996016