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IBS-ZINC02284245

 MMsINC code: MMs01823525
Type: Neutral
Formula: C25H24N6O4
SMILES:   O=C1c2c(nc(nc2)N2CCN(CC2)C(=O)Nc2c3c(ccc2)cccc3)N(C=C1C(O)=O
)CC
InChI:   InChI=1/C25H24N6O4/c1-2-29-15-19(23(33)34)21(32)18-14-26-24(28-22(18)29)30-10-12-31(13-11-30)25(35)27-20-9-5-7-16-6-3-4-8-17(16)20/h3-9,14-15H,2,10-13H2,1H3,(H,27,35)(H,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.505 g/mol  logS: -5.8729  SlogP: 2.975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.040693  Sterimol/B1: 2.46848  Sterimol/B2: 3.09506  Sterimol/B3: 4.58055
  Sterimol/B4: 8.13708  Sterimol/L: 21.4061 
 
 Surface and Volume Properties
  Accessible surface: 741.246  Positive charged surface: 493.616  Negative charged surface: 237.273  Volume: 429.25
  Hydrophobic surface: 520.807  Hydrophilic surface: 220.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs01823526
IBS-ZINC02284245