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CHEMDIV-ZINC06806530

 MMsINC code: MMs01033977
Type: Tautomer
Formula: C24H24N4O3
SMILES:   O=C1N2C(=Nc3c1cc(N/C(/O)=C\C(=O)N1CCc4c1cccc4)cc3)CCCCC2
InChI:   InChI=1/C24H24N4O3/c29-22(15-23(30)27-13-11-16-6-3-4-7-20(16)27)25-17-9-10-19-18(14-17)24(31)28-12-5-1-2-8-21(28)26-19/h3-4,6-7,9-10,14-15,25,29H,1-2,5,8,11-13H2/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -4.82816  SlogP: 4.14697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413555  Sterimol/B1: 2.42246  Sterimol/B2: 3.54266  Sterimol/B3: 3.89644
  Sterimol/B4: 8.77717  Sterimol/L: 19.5945 
 
 Surface and Volume Properties
  Accessible surface: 680.634  Positive charged surface: 456.133  Negative charged surface: 224.5  Volume: 393
  Hydrophobic surface: 568.89  Hydrophilic surface: 111.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01033976
CHEMDIV-ZINC06806530