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PUBCHEM-ZINC05764655

 MMsINC code: MMs03378184
Type: Neutral
Formula: C24H28N4O
SMILES:   Oc1c(cccc1\C=N/c1nc2c(n1CCN1CCCCC1)cccc2)CC=C
InChI:   InChI=1/C24H28N4O/c1-2-9-19-10-8-11-20(23(19)29)18-25-24-26-21-12-4-5-13-22(21)28(24)17-16-27-14-6-3-7-15-27/h2,4-5,8,10-13,18,29H,1,3,6-7,9,14-17H2/b25-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.67332  SlogP: 4.97327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658748  Sterimol/B1: 2.95958  Sterimol/B2: 4.39201  Sterimol/B3: 4.49827
  Sterimol/B4: 7.56921  Sterimol/L: 18.9994 
 
 Surface and Volume Properties
  Accessible surface: 685.444  Positive charged surface: 491.78  Negative charged surface: 193.664  Volume: 400.875
  Hydrophobic surface: 560.745  Hydrophilic surface: 124.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs03378185
PUBCHEM-ZINC05764655