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CHEMBRIDGE-ZINC04611812

 MMsINC code: MMs00772945
Type: Neutral
Formula: C22H23N3O
SMILES:   O=C(N1CCN(CC1)C)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C22H23N3O/c1-16-6-5-7-17(14-16)21-15-19(18-8-3-4-9-20(18)23-21)22(26)25-12-10-24(2)11-13-25/h3-9,14-15H,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -4.92939  SlogP: 3.59782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849007  Sterimol/B1: 3.11901  Sterimol/B2: 4.45257  Sterimol/B3: 4.69337
  Sterimol/B4: 8.2406  Sterimol/L: 16.2433 
 
 Surface and Volume Properties
  Accessible surface: 612.624  Positive charged surface: 413.277  Negative charged surface: 190.155  Volume: 348.125
  Hydrophobic surface: 563.803  Hydrophilic surface: 48.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00772946
CHEMBRIDGE-ZINC04611812