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ASINEX-ZINC00810612

 MMsINC code: MMs00175185
Type: Neutral
Formula: C22H19N3O2
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OC)cc3)C1c1ccncc1)cccc2
InChI:   InChI=1/C22H19N3O2/c1-26-17-8-6-15(7-9-17)19-14-20-18-4-2-3-5-21(18)27-22(25(20)24-19)16-10-12-23-13-11-16/h2-13,20,22H,14H2,1H3/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.352 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: 0.0739864  Sterimol/B1: 3.51457  Sterimol/B2: 3.83469  Sterimol/B3: 5.55277
  Sterimol/B4: 5.91314  Sterimol/L: 18.004 
 
 Surface and Volume Properties
  Accessible surface: 612.294  Positive charged surface: 419.745  Negative charged surface: 192.549  Volume: 345.875
  Hydrophobic surface: 561.24  Hydrophilic surface: 51.054
 
 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.