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PUBCHEM-ZINC02437373

 MMsINC code: MMs02887671
Type: Neutral
Formula: C24H24N4O3
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)CC)cccc3
InChI:   InChI=1/C24H24N4O3/c1-2-15-9-11-16(12-10-15)28-22(25)20(24(29)31-14-17-6-5-13-30-17)21-23(28)27-19-8-4-3-7-18(19)26-21/h3-4,7-12,17H,2,5-6,13-14,25H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -6.4683  SlogP: 4.05407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574641  Sterimol/B1: 2.96164  Sterimol/B2: 3.19059  Sterimol/B3: 5.33415
  Sterimol/B4: 10.9358  Sterimol/L: 19.1597 
 
 Surface and Volume Properties
  Accessible surface: 735.77  Positive charged surface: 483.473  Negative charged surface: 252.297  Volume: 401.125
  Hydrophobic surface: 583.735  Hydrophilic surface: 152.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.