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CHEMDIV-ZINC03585721

 MMsINC code: MMs00911004
Type: Neutral
Formula: C22H23N3O
SMILES:   O=C(NC1CCCCC1)c1cc(nc2c1cccc2)Nc1ccccc1
InChI:   InChI=1/C22H23N3O/c26-22(24-17-11-5-2-6-12-17)19-15-21(23-16-9-3-1-4-10-16)25-20-14-8-7-13-18(19)20/h1,3-4,7-10,13-15,17H,2,5-6,11-12H2,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -5.52227  SlogP: 5.0409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372856  Sterimol/B1: 3.22023  Sterimol/B2: 3.49601  Sterimol/B3: 3.61504
  Sterimol/B4: 8.72815  Sterimol/L: 18.3003 
 
 Surface and Volume Properties
  Accessible surface: 625.276  Positive charged surface: 403.624  Negative charged surface: 216.648  Volume: 348.75
  Hydrophobic surface: 562.718  Hydrophilic surface: 62.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.