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IBS-ZINC05164931

 MMsINC code: MMs01927270
Type: Neutral
Formula: C22H19N3O2
SMILES:   O1c2c(C3N(N=C(C3)c3cc(OC)ccc3)C1c1ccncc1)cccc2
InChI:   InChI=1/C22H19N3O2/c1-26-17-6-4-5-16(13-17)19-14-20-18-7-2-3-8-21(18)27-22(25(20)24-19)15-9-11-23-12-10-15/h2-13,20,22H,14H2,1H3/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -3.99618  SlogP: 4.5235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593928  Sterimol/B1: 2.88798  Sterimol/B2: 4.21466  Sterimol/B3: 6.29168
  Sterimol/B4: 6.81389  Sterimol/L: 15.8538 
 
 Surface and Volume Properties
  Accessible surface: 610.705  Positive charged surface: 415.928  Negative charged surface: 194.778  Volume: 345.25
  Hydrophobic surface: 563.43  Hydrophilic surface: 47.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.