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PUBCHEM-ZINC05140850

 MMsINC code: MMs03212545
Type: Neutral
Formula: C24H24N4
SMILES:   n1c2c(cc3c(c2)cccc3)c(Nc2ccc(N3CCN(CC3)C)cc2)cc1
InChI:   InChI=1/C24H24N4/c1-27-12-14-28(15-13-27)21-8-6-20(7-9-21)26-23-10-11-25-24-17-19-5-3-2-4-18(19)16-22(23)24/h2-11,16-17H,12-15H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -5.44576  SlogP: 4.8834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135999  Sterimol/B1: 2.48851  Sterimol/B2: 3.44093  Sterimol/B3: 4.4874
  Sterimol/B4: 5.15204  Sterimol/L: 21.2794 
 
 Surface and Volume Properties
  Accessible surface: 652.682  Positive charged surface: 452.445  Negative charged surface: 182.385  Volume: 374.75
  Hydrophobic surface: 602.695  Hydrophilic surface: 49.987
 
 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: 0
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Ions/Tautomers related molecules


MMs03212546
PUBCHEM-ZINC05140850