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CHEMDIV-ZINC04035071

 MMsINC code: MMs00923522
Type: Neutral
Formula: C24H28N4O2
SMILES:   o1c(nc(CN2CCC(CC2)C(=O)NCc2cccnc2)c1C)-c1ccccc1C
InChI:   InChI=1/C24H28N4O2/c1-17-6-3-4-8-21(17)24-27-22(18(2)30-24)16-28-12-9-20(10-13-28)23(29)26-15-19-7-5-11-25-14-19/h3-8,11,14,20H,9-10,12-13,15-16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.68794  SlogP: 4.41464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087134  Sterimol/B1: 2.03488  Sterimol/B2: 4.37415  Sterimol/B3: 6.36489
  Sterimol/B4: 7.82802  Sterimol/L: 17.2343 
 
 Surface and Volume Properties
  Accessible surface: 733.071  Positive charged surface: 515.372  Negative charged surface: 217.7  Volume: 406.5
  Hydrophobic surface: 652.492  Hydrophilic surface: 80.579
 
 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


MMs00923523
CHEMDIV-ZINC04035071