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ASINEX-ZINC00848957

 MMsINC code: MMs00191392
Type: Neutral
Formula: C22H19N3O2
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3cccnc3)c(cc1)C)cc(cc2)CC
InChI:   InChI=1/C22H19N3O2/c1-3-15-7-9-20-19(11-15)25-22(27-20)16-8-6-14(2)18(12-16)24-21(26)17-5-4-10-23-13-17/h4-13H,3H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -6.56201  SlogP: 5.01289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014465  Sterimol/B1: 2.06788  Sterimol/B2: 3.57239  Sterimol/B3: 5.37441
  Sterimol/B4: 6.66583  Sterimol/L: 19.7567 
 
 Surface and Volume Properties
  Accessible surface: 640.789  Positive charged surface: 407.958  Negative charged surface: 232.83  Volume: 349.25
  Hydrophobic surface: 533.682  Hydrophilic surface: 107.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.