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NCID-ZINC01699157

 MMsINC code: MMs02329359
Type: Neutral
Formula: C17H26N2O2
SMILES:   O(CC)c1ccc(cc1)C(=O)C(CN1CCN(CC1)C)C
InChI:   InChI=1/C17H26N2O2/c1-4-21-16-7-5-15(6-8-16)17(20)14(2)13-19-11-9-18(3)10-12-19/h5-8,14H,4,9-13H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -2.09569  SlogP: 2.1515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413491  Sterimol/B1: 2.63607  Sterimol/B2: 3.27292  Sterimol/B3: 3.84146
  Sterimol/B4: 6.61917  Sterimol/L: 18.2523 
 
 Surface and Volume Properties
  Accessible surface: 583.936  Positive charged surface: 449.818  Negative charged surface: 134.118  Volume: 307.75
  Hydrophobic surface: 504.281  Hydrophilic surface: 79.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02329360
NCID-ZINC01699157