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ENAMINE-ZINC05197682

 MMsINC code: MMs01595716
Type: Neutral
Formula: C19H22N2O4
SMILES:   o1nc(C)c(C(OC(C(=O)NC2CCCc3c2cccc3)C)=O)c1C
InChI:   InChI=1/C19H22N2O4/c1-11-17(12(2)25-21-11)19(23)24-13(3)18(22)20-16-10-6-8-14-7-4-5-9-15(14)16/h4-5,7,9,13,16H,6,8,10H2,1-3H3,(H,20,22)/t13-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -4.20828  SlogP: 3.12601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800544  Sterimol/B1: 2.92459  Sterimol/B2: 3.54269  Sterimol/B3: 4.19744
  Sterimol/B4: 6.98353  Sterimol/L: 16.2389 
 
 Surface and Volume Properties
  Accessible surface: 606.286  Positive charged surface: 352.962  Negative charged surface: 253.324  Volume: 328
  Hydrophobic surface: 501.555  Hydrophilic surface: 104.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.