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CHEMBLOCK-ZINC03671439

 MMsINC code: MMs00540144
Type: Neutral
Formula: C17H19N3O3
SMILES:   O(CCOc1ccc(cc1)C)c1cc(ccc1)\C=N\NC(=O)N
InChI:   InChI=1/C17H19N3O3/c1-13-5-7-15(8-6-13)22-9-10-23-16-4-2-3-14(11-16)12-19-20-17(18)21/h2-8,11-12H,9-10H2,1H3,(H3,18,20,21)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -4.08648  SlogP: 2.45502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206648  Sterimol/B1: 2.93911  Sterimol/B2: 2.98932  Sterimol/B3: 3.54072
  Sterimol/B4: 6.16887  Sterimol/L: 20.8717 
 
 Surface and Volume Properties
  Accessible surface: 616.124  Positive charged surface: 391.304  Negative charged surface: 224.821  Volume: 305.75
  Hydrophobic surface: 441.759  Hydrophilic surface: 174.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.