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CHEMBRIDGE-ZINC04725448

 MMsINC code: MMs00780627
Type: Neutral
Formula: C18H28N2O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)C1CCN(CC1)CC(C)C
InChI:   InChI=1/C18H28N2O2/c1-14(2)13-20-10-8-16(9-11-20)18(21)19-12-15-4-6-17(22-3)7-5-15/h4-7,14,16H,8-13H2,1-3H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.434 g/mol  logS: -2.51889  SlogP: 2.9458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058684  Sterimol/B1: 2.36207  Sterimol/B2: 2.85979  Sterimol/B3: 4.49603
  Sterimol/B4: 6.6752  Sterimol/L: 18.9347 
 
 Surface and Volume Properties
  Accessible surface: 607.65  Positive charged surface: 463.864  Negative charged surface: 143.786  Volume: 323.5
  Hydrophobic surface: 513.089  Hydrophilic surface: 94.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00780628
CHEMBRIDGE-ZINC04725448