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MAYBRIDGE-ZINC04364927

 MMsINC code: MMs02171383
Type: Neutral
Formula: C24H28N4O2
SMILES:   O1CCN(CC1)CCCn1c(cc(C(=O)Nc2ccncc2)c1C)-c1ccccc1
InChI:   InChI=1/C24H28N4O2/c1-19-22(24(29)26-21-8-10-25-11-9-21)18-23(20-6-3-2-4-7-20)28(19)13-5-12-27-14-16-30-17-15-27/h2-4,6-11,18H,5,12-17H2,1H3,(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -3.53367  SlogP: 4.09952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671936  Sterimol/B1: 2.28882  Sterimol/B2: 3.23854  Sterimol/B3: 6.21769
  Sterimol/B4: 9.4802  Sterimol/L: 19.4418 
 
 Surface and Volume Properties
  Accessible surface: 697.322  Positive charged surface: 498.833  Negative charged surface: 198.488  Volume: 404.75
  Hydrophobic surface: 624.519  Hydrophilic surface: 72.803
 
 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


MMs02171384
MAYBRIDGE-ZINC04364927