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CHEMBRIDGE-ZINC04983227

 MMsINC code: MMs00819149
Type: Neutral
Formula: C22H23N3O
SMILES:   O=C(Nc1ccc(N2CCN(CC2)C)cc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H23N3O/c1-24-13-15-25(16-14-24)19-11-9-18(10-12-19)23-22(26)21-8-4-6-17-5-2-3-7-20(17)21/h2-12H,13-16H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -5.20689  SlogP: 3.8439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273961  Sterimol/B1: 3.22201  Sterimol/B2: 3.70463  Sterimol/B3: 4.14146
  Sterimol/B4: 5.67782  Sterimol/L: 19.4039 
 
 Surface and Volume Properties
  Accessible surface: 616.5  Positive charged surface: 418.725  Negative charged surface: 188.535  Volume: 349.75
  Hydrophobic surface: 572.36  Hydrophilic surface: 44.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs00819150
CHEMBRIDGE-ZINC04983227