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ENAMINE-ZINC02640523

 MMsINC code: MMs01268755
Type: Neutral
Formula: C18H20N2O3
SMILES:   O(C(=O)c1n(ccc1)C)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C18H20N2O3/c1-20-11-5-10-16(20)18(22)23-12-17(21)19-15-9-4-7-13-6-2-3-8-14(13)15/h2-3,5-6,8,10-11,15H,4,7,9,12H2,1H3,(H,19,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.09809  SlogP: 2.83037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642284  Sterimol/B1: 2.29695  Sterimol/B2: 4.49928  Sterimol/B3: 5.22011
  Sterimol/B4: 5.29471  Sterimol/L: 17.11 
 
 Surface and Volume Properties
  Accessible surface: 575.985  Positive charged surface: 374.717  Negative charged surface: 201.268  Volume: 304.875
  Hydrophobic surface: 479.428  Hydrophilic surface: 96.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.