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PUBCHEM-ZINC02457456

 MMsINC code: MMs02888125
Type: Neutral
Formula: C16H22N2O3
SMILES:   OC(=O)CCCC(=O)N1CCN(CC1)c1cc(ccc1)C
InChI:   InChI=1/C16H22N2O3/c1-13-4-2-5-14(12-13)17-8-10-18(11-9-17)15(19)6-3-7-16(20)21/h2,4-5,12H,3,6-11H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -1.96308  SlogP: 1.89852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485336  Sterimol/B1: 2.24254  Sterimol/B2: 3.48956  Sterimol/B3: 3.60144
  Sterimol/B4: 6.57362  Sterimol/L: 18.2959 
 
 Surface and Volume Properties
  Accessible surface: 556.478  Positive charged surface: 385.729  Negative charged surface: 170.75  Volume: 288.5
  Hydrophobic surface: 414.356  Hydrophilic surface: 142.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02888126
PUBCHEM-ZINC02457456