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PUBCHEM-ZINC05794667

 MMsINC code: MMs03389279
Type: Neutral
Formula: C17H30N2O2
SMILES:   O(C(N(CC)CC)CN(CC)CC)c1ccccc1OC
InChI:   InChI=1/C17H30N2O2/c1-6-18(7-2)14-17(19(8-3)9-4)21-16-13-11-10-12-15(16)20-5/h10-13,17H,6-9,14H2,1-5H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.439 g/mol  logS: -2.47099  SlogP: 3.0837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3978  Sterimol/B1: 2.82017  Sterimol/B2: 3.66927  Sterimol/B3: 6.55027
  Sterimol/B4: 8.38839  Sterimol/L: 12.1064 
 
 Surface and Volume Properties
  Accessible surface: 566.866  Positive charged surface: 428.089  Negative charged surface: 138.777  Volume: 324
  Hydrophobic surface: 482.218  Hydrophilic surface: 84.648
 
 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


MMs03389280
PUBCHEM-ZINC05794667