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PUBCHEM-ZINC02020819

 MMsINC code: MMs02856145
Type: Neutral
Formula: C17H26N2O2
SMILES:   O(C(=O)c1ccc(NCCCC)cc1)C1CCN(CC1)C
InChI:   InChI=1/C17H26N2O2/c1-3-4-11-18-15-7-5-14(6-8-15)17(20)21-16-9-12-19(2)13-10-16/h5-8,16,18H,3-4,9-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.05754  SlogP: 3.1496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245962  Sterimol/B1: 2.43801  Sterimol/B2: 3.26942  Sterimol/B3: 3.71356
  Sterimol/B4: 5.85148  Sterimol/L: 20.2622 
 
 Surface and Volume Properties
  Accessible surface: 605.033  Positive charged surface: 469.032  Negative charged surface: 136.001  Volume: 308.125
  Hydrophobic surface: 530.163  Hydrophilic surface: 74.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02856146
PUBCHEM-ZINC02020819