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IBS-ZINC05025830

 MMsINC code: MMs01914046
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)CC)cccc3)CC
InChI:   InChI=1/C24H27N5O2/c1-3-16-10-12-17(13-11-16)29-22(25)20(24(30)26-14-7-15-31-4-2)21-23(29)28-19-9-6-5-8-18(19)27-21/h5-6,8-13H,3-4,7,14-15,25H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -6.2093  SlogP: 3.87467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048194  Sterimol/B1: 2.58455  Sterimol/B2: 3.1643  Sterimol/B3: 5.76995
  Sterimol/B4: 11.0767  Sterimol/L: 21.7425 
 
 Surface and Volume Properties
  Accessible surface: 781.785  Positive charged surface: 525.283  Negative charged surface: 256.501  Volume: 412
  Hydrophobic surface: 599.856  Hydrophilic surface: 181.929
 
 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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Ions/Tautomers related molecules: no related molecules available.