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ENAMINE-ZINC03369609

 MMsINC code: MMs01400931
Type: Neutral
Formula: C22H19N3O2
SMILES:   OC(=O)c1c2c(nc(c1)-c1ccc(cc1)C)n(nc2C)-c1cc(ccc1)C
InChI:   InChI=1/C22H19N3O2/c1-13-7-9-16(10-8-13)19-12-18(22(26)27)20-15(3)24-25(21(20)23-19)17-6-4-5-14(2)11-17/h4-12H,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -6.9902  SlogP: 4.71096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295904  Sterimol/B1: 3.09101  Sterimol/B2: 3.22357  Sterimol/B3: 3.32083
  Sterimol/B4: 9.91427  Sterimol/L: 16.2664 
 
 Surface and Volume Properties
  Accessible surface: 616.873  Positive charged surface: 348.651  Negative charged surface: 258.341  Volume: 347.5
  Hydrophobic surface: 517.719  Hydrophilic surface: 99.154
 
 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


MMs01400932
ENAMINE-ZINC03369609