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PUBCHEM-ZINC04469982

 MMsINC code: MMs03123376
Type: Neutral
Formula: C24H24N6O4
SMILES:   O(CC(O)Cn1c2c(nc1N\N=C\C=C/c1ccccc1)N(C)C(=O)NC2=O)c1ccccc1
InChI:   InChI=1/C24H24N6O4/c1-29-21-20(22(32)27-24(29)33)30(15-18(31)16-34-19-12-6-3-7-13-19)23(26-21)28-25-14-8-11-17-9-4-2-5-10-17/h2-14,18,31H,15-16H2,1H3,(H,26,28)(H,27,32,33)/b11-8-,25-14+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.494 g/mol  logS: -5.16609  SlogP: 3.0001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710138  Sterimol/B1: 2.77398  Sterimol/B2: 3.61174  Sterimol/B3: 4.41799
  Sterimol/B4: 13.4293  Sterimol/L: 16.8853 
 
 Surface and Volume Properties
  Accessible surface: 779.795  Positive charged surface: 478.932  Negative charged surface: 300.863  Volume: 427
  Hydrophobic surface: 577.323  Hydrophilic surface: 202.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.