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IBS-ZINC04740217

 MMsINC code: MMs01891225
Type: Neutral
Formula: C19H16N2O3
SMILES:   O1CCOc2c1cc(\N=C/1\c3c4N(CCCc4ccc3)C\1=O)cc2
InChI:   InChI=1/C19H16N2O3/c22-19-17(14-5-1-3-12-4-2-8-21(19)18(12)14)20-13-6-7-15-16(11-13)24-10-9-23-15/h1,3,5-7,11H,2,4,8-10H2/b20-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.348 g/mol  logS: -4.4886  SlogP: 2.87137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067671  Sterimol/B1: 2.59184  Sterimol/B2: 3.60363  Sterimol/B3: 4.07538
  Sterimol/B4: 7.40775  Sterimol/L: 15.8847 
 
 Surface and Volume Properties
  Accessible surface: 535.002  Positive charged surface: 370.288  Negative charged surface: 164.714  Volume: 298.5
  Hydrophobic surface: 448.668  Hydrophilic surface: 86.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.