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CHEMBRIDGE-ZINC00614931

 MMsINC code: MMs00634138
Type: Neutral
Formula: C18H26N2O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)C(CC)CC)ccc1
InChI:   InChI=1/C18H26N2O3/c1-3-13(4-2)18(22)20-15-8-5-7-14(11-15)17(21)19-12-16-9-6-10-23-16/h5,7-8,11,13,16H,3-4,6,9-10,12H2,1-2H3,(H,19,21)(H,20,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -3.86946  SlogP: 2.9701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044714  Sterimol/B1: 2.64683  Sterimol/B2: 3.46594  Sterimol/B3: 4.97629
  Sterimol/B4: 5.03983  Sterimol/L: 20.22 
 
 Surface and Volume Properties
  Accessible surface: 620.447  Positive charged surface: 432.927  Negative charged surface: 187.52  Volume: 325.375
  Hydrophobic surface: 497.468  Hydrophilic surface: 122.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.