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PUBCHEM-ZINC04603741

 MMsINC code: MMs03140718
Type: Neutral
Formula: C18H28N2O3
SMILES:   O(C)c1c(cccc1OC)CN1CCC(CC1)C(=O)NC(C)C
InChI:   InChI=1/C18H28N2O3/c1-13(2)19-18(21)14-8-10-20(11-9-14)12-15-6-5-7-16(22-3)17(15)23-4/h5-7,13-14H,8-12H2,1-4H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -2.49294  SlogP: 2.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113152  Sterimol/B1: 2.80338  Sterimol/B2: 3.05811  Sterimol/B3: 5.91507
  Sterimol/B4: 6.56282  Sterimol/L: 17.019 
 
 Surface and Volume Properties
  Accessible surface: 605.243  Positive charged surface: 483.184  Negative charged surface: 122.06  Volume: 331.75
  Hydrophobic surface: 513.112  Hydrophilic surface: 92.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03140719
PUBCHEM-ZINC04603741