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PUBCHEM-ZINC02171964

 MMsINC code: MMs02880430
Type: Neutral
Formula: C17H28N2O
SMILES:   O=C(Nc1c(cccc1C(C)C)C(C)C)NCCCC
InChI:   InChI=1/C17H28N2O/c1-6-7-11-18-17(20)19-16-14(12(2)3)9-8-10-15(16)13(4)5/h8-10,12-13H,6-7,11H2,1-5H3,(H2,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.424 g/mol  logS: -4.85421  SlogP: 4.855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855716  Sterimol/B1: 3.59393  Sterimol/B2: 3.6722  Sterimol/B3: 4.66839
  Sterimol/B4: 6.39229  Sterimol/L: 15.7946 
 
 Surface and Volume Properties
  Accessible surface: 576.858  Positive charged surface: 419.165  Negative charged surface: 157.693  Volume: 308.125
  Hydrophobic surface: 437.712  Hydrophilic surface: 139.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.