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ASINEX-ZINC00283125

 MMsINC code: MMs00107837
Type: Neutral
Formula: C18H19N3O4
SMILES:   O1C(C)=C(C(OCC)=O)C(C(C#N)=C1N)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H19N3O4/c1-4-24-18(23)15-10(2)25-17(20)14(9-19)16(15)12-5-7-13(8-6-12)21-11(3)22/h5-8,16H,4,20H2,1-3H3,(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -4.02318  SlogP: 2.28978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141368  Sterimol/B1: 2.4954  Sterimol/B2: 3.53816  Sterimol/B3: 4.24021
  Sterimol/B4: 10.8548  Sterimol/L: 15.0142 
 
 Surface and Volume Properties
  Accessible surface: 601.493  Positive charged surface: 370.375  Negative charged surface: 231.118  Volume: 321.625
  Hydrophobic surface: 378.06  Hydrophilic surface: 223.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.