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IFLAB-ZINC03683894

 MMsINC code: MMs02005407
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(CC(O)CN1CCN(CC1)C)c1ccc(cc1)CCC
InChI:   InChI=1/C17H28N2O2/c1-3-4-15-5-7-17(8-6-15)21-14-16(20)13-19-11-9-18(2)10-12-19/h5-8,16,20H,3-4,9-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.6817  SlogP: 1.62617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356134  Sterimol/B1: 2.47864  Sterimol/B2: 3.45087  Sterimol/B3: 4.17534
  Sterimol/B4: 4.94563  Sterimol/L: 20.4365 
 
 Surface and Volume Properties
  Accessible surface: 611.296  Positive charged surface: 485.962  Negative charged surface: 125.335  Volume: 312.25
  Hydrophobic surface: 534.418  Hydrophilic surface: 76.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02005408
IFLAB-ZINC03683894