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IBS-ZINC02151791

 MMsINC code: MMs01796037
Type: Neutral
Formula: C22H22N4O2
SMILES:   O1c2c(C=C(\C=N\NC(=O)C(N)Cc3c4c([nH]c3)cccc4)C1C)cccc2
InChI:   InChI=1/C22H22N4O2/c1-14-16(10-15-6-2-5-9-21(15)28-14)13-25-26-22(27)19(23)11-17-12-24-20-8-4-3-7-18(17)20/h2-10,12-14,19,24H,11,23H2,1H3,(H,26,27)/b25-13+/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.62272  SlogP: 3.00417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017768  Sterimol/B1: 2.26385  Sterimol/B2: 2.26488  Sterimol/B3: 4.10219
  Sterimol/B4: 7.06051  Sterimol/L: 21.3026 
 
 Surface and Volume Properties
  Accessible surface: 661.084  Positive charged surface: 401.057  Negative charged surface: 257.405  Volume: 367
  Hydrophobic surface: 476.258  Hydrophilic surface: 184.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01796038
IBS-ZINC02151791