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ASINEX-ZINC01222277

 MMsINC code: MMs00231892
Type: Neutral
Formula: C19H19N3O4
SMILES:   O(C)c1ccc(OC)cc1NC(=O)CN1C(=Nc2c(cccc2)C1=O)C
InChI:   InChI=1/C19H19N3O4/c1-12-20-15-7-5-4-6-14(15)19(24)22(12)11-18(23)21-16-10-13(25-2)8-9-17(16)26-3/h4-10H,11H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -4.19001  SlogP: 2.8482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727518  Sterimol/B1: 2.44985  Sterimol/B2: 2.92405  Sterimol/B3: 5.63309
  Sterimol/B4: 8.87536  Sterimol/L: 16.3116 
 
 Surface and Volume Properties
  Accessible surface: 609.41  Positive charged surface: 418.088  Negative charged surface: 191.322  Volume: 330
  Hydrophobic surface: 514.482  Hydrophilic surface: 94.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.