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PUBCHEM-ZINC05432619

 MMsINC code: MMs03268381
Type: Neutral
Formula: C22H25N5O3
SMILES:   O(C)c1ccc(cc1)C(=O)N=Nc1c2c(n(CN3CCN(CC3)C)c1O)cccc2
InChI:   InChI=1/C22H25N5O3/c1-25-11-13-26(14-12-25)15-27-19-6-4-3-5-18(19)20(22(27)29)23-24-21(28)16-7-9-17(30-2)10-8-16/h3-10,29H,11-15H2,1-2H3/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.474 g/mol  logS: -3.44275  SlogP: 3.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581242  Sterimol/B1: 2.15192  Sterimol/B2: 2.35402  Sterimol/B3: 5.5085
  Sterimol/B4: 10.5678  Sterimol/L: 17.6329 
 
 Surface and Volume Properties
  Accessible surface: 692.499  Positive charged surface: 492.494  Negative charged surface: 194.502  Volume: 391.875
  Hydrophobic surface: 600.861  Hydrophilic surface: 91.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules


MMs03268382
PUBCHEM-ZINC05432619