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CHEMBLOCK-ZINC04625481

 MMsINC code: MMs00565264
Type: Tautomer
Formula: C19H21N3O4
SMILES:   O=C1CCC\C(=N/Cc2[nH]c3c(n2)cccc3)\C1C(=O)CCC(OC)=O
InChI:   InChI=1/C19H21N3O4/c1-26-18(25)10-9-16(24)19-14(7-4-8-15(19)23)20-11-17-21-12-5-2-3-6-13(12)22-17/h2-3,5-6,19H,4,7-11H2,1H3,(H,21,22)/b20-14+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -2.74172  SlogP: 2.6618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0876896  Sterimol/B1: 2.21853  Sterimol/B2: 3.7011  Sterimol/B3: 3.94943
  Sterimol/B4: 10.5489  Sterimol/L: 15.8945 
 
 Surface and Volume Properties
  Accessible surface: 633.047  Positive charged surface: 423.741  Negative charged surface: 209.306  Volume: 332.5
  Hydrophobic surface: 479.331  Hydrophilic surface: 153.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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MMs00565263
CHEMBLOCK-ZINC04625481