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PUBCHEM-ZINC03651678

 MMsINC code: MMs03034228
Type: Neutral
Formula: C16H20N2O2
SMILES:   O(C(=O)CC1(NCCc2c1[nH]c1c2cccc1)C)CC
InChI:   InChI=1/C16H20N2O2/c1-3-20-14(19)10-16(2)15-12(8-9-17-16)11-6-4-5-7-13(11)18-15/h4-7,17-18H,3,8-10H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -2.69658  SlogP: 2.79347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.065188  Sterimol/B1: 2.54646  Sterimol/B2: 3.46866  Sterimol/B3: 4.62281
  Sterimol/B4: 6.48931  Sterimol/L: 16.6248 
 
 Surface and Volume Properties
  Accessible surface: 510.721  Positive charged surface: 356.113  Negative charged surface: 149.477  Volume: 274
  Hydrophobic surface: 417.607  Hydrophilic surface: 93.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03034229
PUBCHEM-ZINC03651678