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PUBCHEM-ZINC02548206

 MMsINC code: MMs02899105
Type: Neutral
Formula: C19H19N3O2
SMILES:   OC(=O)c1c2c(ncnc2Nc2ccc(cc2)CCCC)ccc1
InChI:   InChI=1/C19H19N3O2/c1-2-3-5-13-8-10-14(11-9-13)22-18-17-15(19(23)24)6-4-7-16(17)20-12-21-18/h4,6-12H,2-3,5H2,1H3,(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)=84.0105 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: 0.038321  Sterimol/B1: 2.42952  Sterimol/B2: 4.24541  Sterimol/B3: 4.68708
  Sterimol/B4: 5.70339  Sterimol/L: 18.6303 
 
 Surface and Volume Properties
  Accessible surface: 575.939  Positive charged surface: 364.152  Negative charged surface: 206.784  Volume: 312.75
  Hydrophobic surface: 415.419  Hydrophilic surface: 160.52
 
 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


MMs02899106
PUBCHEM-ZINC02548206