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IBS-ZINC02340500

 MMsINC code: MMs01837165
Type: Neutral
Formula: C22H19N5O2
SMILES:   O(C)c1cc(ccc1O)-c1c2c(nc(N)c1C#N)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C22H19N5O2/c1-12-4-7-15(8-5-12)27-22-19(13(2)26-27)20(16(11-23)21(24)25-22)14-6-9-17(28)18(10-14)29-3/h4-10,28H,1-3H3,(H2,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.427 g/mol  logS: -6.64958  SlogP: 3.87242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810718  Sterimol/B1: 4.28609  Sterimol/B2: 4.55993  Sterimol/B3: 4.80827
  Sterimol/B4: 6.03208  Sterimol/L: 17.8425 
 
 Surface and Volume Properties
  Accessible surface: 649.657  Positive charged surface: 414.136  Negative charged surface: 230.31  Volume: 364.625
  Hydrophobic surface: 452.758  Hydrophilic surface: 196.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.