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ENAMINE-ZINC03338377

 MMsINC code: MMs01381379
Type: Neutral
Formula: C23H19N3
SMILES:   n1c(nc2c(cccc2)c1N1CCc2c(C1)cccc2)-c1ccccc1
InChI:   InChI=1/C23H19N3/c1-2-9-18(10-3-1)22-24-21-13-7-6-12-20(21)23(25-22)26-15-14-17-8-4-5-11-19(17)16-26/h1-13H,14-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.426 g/mol  logS: -7.01052  SlogP: 5.12587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956578  Sterimol/B1: 2.73243  Sterimol/B2: 4.14886  Sterimol/B3: 4.19034
  Sterimol/B4: 10.3842  Sterimol/L: 16.3915 
 
 Surface and Volume Properties
  Accessible surface: 600.562  Positive charged surface: 349.475  Negative charged surface: 241.622  Volume: 339.625
  Hydrophobic surface: 568.088  Hydrophilic surface: 32.474
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.