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PUBCHEM-ZINC02548339

 MMsINC code: MMs02899185
Type: Neutral
Formula: C19H19N3O2
SMILES:   OC(=O)c1cc2ncnc(Nc3ccc(cc3)CCCC)c2cc1
InChI:   InChI=1/C19H19N3O2/c1-2-3-4-13-5-8-15(9-6-13)22-18-16-10-7-14(19(23)24)11-17(16)20-12-21-18/h5-12H,2-4H2,1H3,(H,23,24)(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -6.05498  SlogP: 4.41417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300378  Sterimol/B1: 2.44127  Sterimol/B2: 3.20211  Sterimol/B3: 4.80262
  Sterimol/B4: 5.79532  Sterimol/L: 20.2399 
 
 Surface and Volume Properties
  Accessible surface: 601.01  Positive charged surface: 387.143  Negative charged surface: 208.185  Volume: 313.875
  Hydrophobic surface: 405.91  Hydrophilic surface: 195.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02899186
PUBCHEM-ZINC02548339