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CHEMDIV-ZINC06722213

 MMsINC code: MMs01001660
Type: Neutral
Formula: C24H28N4O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1cccnc1)C1CCC(CC1)C
InChI:   InChI=1/C24H28N4O2/c1-16-8-10-17(11-9-16)23(29)28-22(24(30)27-19-5-4-12-25-15-19)13-18-14-26-21-7-3-2-6-20(18)21/h2-7,12,14-17,22,26H,8-11,13H2,1H3,(H,27,30)(H,28,29)/t16-,17+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.99041  SlogP: 4.05517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138457  Sterimol/B1: 2.08671  Sterimol/B2: 3.50442  Sterimol/B3: 6.72651
  Sterimol/B4: 7.35685  Sterimol/L: 16.6782 
 
 Surface and Volume Properties
  Accessible surface: 652.946  Positive charged surface: 460.946  Negative charged surface: 189.375  Volume: 398.375
  Hydrophobic surface: 526.278  Hydrophilic surface: 126.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.