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PUBCHEM-ZINC03972440

 MMsINC code: MMs03086102
Type: Tautomer
Formula: C17H20N2O3
SMILES:   O=C1C2C(=NC(=C)C(C(OCC)=O)C2c2[nH]ccc2)CCC1
InChI:   InChI=1/C17H20N2O3/c1-3-22-17(21)14-10(2)19-12-6-4-8-13(20)15(12)16(14)11-7-5-9-18-11/h5,7,9,14-16,18H,2-4,6,8H2,1H3/t14-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -1.72149  SlogP: 2.6151  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139063  Sterimol/B1: 3.12444  Sterimol/B2: 3.77488  Sterimol/B3: 3.91936
  Sterimol/B4: 6.76214  Sterimol/L: 14.6606 
 
 Surface and Volume Properties
  Accessible surface: 506.458  Positive charged surface: 350  Negative charged surface: 156.459  Volume: 288.75
  Hydrophobic surface: 387.125  Hydrophilic surface: 119.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03086098
PUBCHEM-ZINC03972440