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CHEMDIV-ZINC06590528

 MMsINC code: MMs00998971
Type: Neutral
Formula: C22H19N3O
SMILES:   O1c2c(C3N(N=C(C3)c3ccncc3)C1c1ccc(cc1)C)cccc2
InChI:   InChI=1/C22H19N3O/c1-15-6-8-17(9-7-15)22-25-20(18-4-2-3-5-21(18)26-22)14-19(24-25)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)=108.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.414 g/mol  logS: -4.41972  SlogP: 4.82332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118529  Sterimol/B1: 2.27158  Sterimol/B2: 2.43182  Sterimol/B3: 5.14606
  Sterimol/B4: 9.41508  Sterimol/L: 15.9583 
 
 Surface and Volume Properties
  Accessible surface: 595.19  Positive charged surface: 388.814  Negative charged surface: 206.376  Volume: 338
  Hydrophobic surface: 553.402  Hydrophilic surface: 41.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.