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PUBCHEM-ZINC00933403

 MMsINC code: MMs02743677
Type: Neutral
Formula: C22H19N3O2
SMILES:   o1cccc1-c1nc2c(n1CC(=O)N1CCCc3c1cccc3)cccc2
InChI:   InChI=1/C22H19N3O2/c26-21(24-13-5-8-16-7-1-3-10-18(16)24)15-25-19-11-4-2-9-17(19)23-22(25)20-12-6-14-27-20/h1-4,6-7,9-12,14H,5,8,13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -6.22778  SlogP: 4.54207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185328  Sterimol/B1: 2.65404  Sterimol/B2: 4.10144  Sterimol/B3: 6.37024
  Sterimol/B4: 8.55877  Sterimol/L: 14.8417 
 
 Surface and Volume Properties
  Accessible surface: 607.404  Positive charged surface: 351.795  Negative charged surface: 255.609  Volume: 345.5
  Hydrophobic surface: 572.917  Hydrophilic surface: 34.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.