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IBS-ZINC05209218

 MMsINC code: MMs01931114
Type: Neutral
Formula: C19H23N3O
SMILES:   O=C1n2nc(C)c(c2NC(C)=C1CCC(C)C)-c1ccccc1
InChI:   InChI=1/C19H23N3O/c1-12(2)10-11-16-13(3)20-18-17(15-8-6-5-7-9-15)14(4)21-22(18)19(16)23/h5-9,12,20H,10-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.413 g/mol  logS: -5.75513  SlogP: 4.63442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062292  Sterimol/B1: 2.23287  Sterimol/B2: 2.53017  Sterimol/B3: 4.47239
  Sterimol/B4: 7.55535  Sterimol/L: 16.5986 
 
 Surface and Volume Properties
  Accessible surface: 580.953  Positive charged surface: 353.603  Negative charged surface: 227.35  Volume: 319.375
  Hydrophobic surface: 476.861  Hydrophilic surface: 104.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.