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PUBCHEM-ZINC05940047

 MMsINC code: MMs03453789
Type: Neutral
Formula: C24H19N3
SMILES:   n1ccn(c1)C(c1c2c(ccc1)cccc2)c1ccc(-n2cccc2)cc1
InChI:   InChI=1/C24H19N3/c1-2-8-22-19(6-1)7-5-9-23(22)24(27-17-14-25-18-27)20-10-12-21(13-11-20)26-15-3-4-16-26/h1-18,24H/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.437 g/mol  logS: -5.45788  SlogP: 5.5602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197066  Sterimol/B1: 2.20646  Sterimol/B2: 3.512  Sterimol/B3: 5.86663
  Sterimol/B4: 9.43198  Sterimol/L: 15.7673 
 
 Surface and Volume Properties
  Accessible surface: 601.085  Positive charged surface: 314.599  Negative charged surface: 275.452  Volume: 350.25
  Hydrophobic surface: 527.418  Hydrophilic surface: 73.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.