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CHEMBRIDGE-ZINC04806782

 MMsINC code: MMs00787590
Type: Neutral
Formula: C19H28N2O3
SMILES:   O1CCN(CC1)CC(=O)NC1(CCCCC1c1ccc(O)cc1)C
InChI:   InChI=1/C19H28N2O3/c1-19(20-18(23)14-21-10-12-24-13-11-21)9-3-2-4-17(19)15-5-7-16(22)8-6-15/h5-8,17,22H,2-4,9-14H2,1H3,(H,20,23)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -2.89104  SlogP: 2.2569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169574  Sterimol/B1: 2.18018  Sterimol/B2: 5.42371  Sterimol/B3: 5.77946
  Sterimol/B4: 6.66702  Sterimol/L: 14.179 
 
 Surface and Volume Properties
  Accessible surface: 576.742  Positive charged surface: 443.967  Negative charged surface: 132.775  Volume: 331.625
  Hydrophobic surface: 485.458  Hydrophilic surface: 91.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00787591
CHEMBRIDGE-ZINC04806782