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CHEMBRIDGE-ZINC04856530

 MMsINC code: MMs00803717
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(C(=O)c1cc(NC(=O)CN2CCc3c(C2)cccc3)ccc1)C
InChI:   InChI=1/C19H20N2O3/c1-24-19(23)15-7-4-8-17(11-15)20-18(22)13-21-10-9-14-5-2-3-6-16(14)12-21/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -3.81836  SlogP: 2.73637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087423  Sterimol/B1: 2.1992  Sterimol/B2: 3.04537  Sterimol/B3: 4.92552
  Sterimol/B4: 8.15275  Sterimol/L: 16.2392 
 
 Surface and Volume Properties
  Accessible surface: 599.494  Positive charged surface: 414.896  Negative charged surface: 184.598  Volume: 313.875
  Hydrophobic surface: 517.758  Hydrophilic surface: 81.736
 
 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


MMs00803718
CHEMBRIDGE-ZINC04856530