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IBS-ZINC04064606

 MMsINC code: MMs01878135
Type: Neutral
Formula: C21H22N6O3
SMILES:   O=C1N=C(Nc2nc(cc(n2)C)C)N(CCc2c3c([nH]c2)cccc3)C(C1)C(O)=O
InChI:   InChI=1/C21H22N6O3/c1-12-9-13(2)24-20(23-12)26-21-25-18(28)10-17(19(29)30)27(21)8-7-14-11-22-16-6-4-3-5-15(14)16/h3-6,9,11,17,22H,7-8,10H2,1-2H3,(H,29,30)(H,23,24,25,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.446 g/mol  logS: -4.08153  SlogP: 2.27081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660017  Sterimol/B1: 3.08164  Sterimol/B2: 4.44885  Sterimol/B3: 5.86992
  Sterimol/B4: 7.52463  Sterimol/L: 16.2284 
 
 Surface and Volume Properties
  Accessible surface: 659.85  Positive charged surface: 408.582  Negative charged surface: 246.563  Volume: 377.625
  Hydrophobic surface: 463.373  Hydrophilic surface: 196.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules


MMs01878136
IBS-ZINC04064606