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CHEMDIV-ZINC00270382

 MMsINC code: MMs00848995
Type: Neutral
Formula: C19H28N2O3
SMILES:   O1CCN(CC1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C19H28N2O3/c1-23-17-9-7-15(8-10-17)18(21-11-13-24-14-12-21)19(22)20-16-5-3-2-4-6-16/h7-10,16,18H,2-6,11-14H2,1H3,(H,20,22)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -3.2419  SlogP: 2.6129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940365  Sterimol/B1: 2.31191  Sterimol/B2: 2.39502  Sterimol/B3: 4.94559
  Sterimol/B4: 10.6361  Sterimol/L: 15.0311 
 
 Surface and Volume Properties
  Accessible surface: 600.752  Positive charged surface: 481.549  Negative charged surface: 119.203  Volume: 337.5
  Hydrophobic surface: 553.338  Hydrophilic surface: 47.414
 
 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


MMs00848996
CHEMDIV-ZINC00270382