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PUBCHEM-ZINC05509426

 MMsINC code: MMs03291329
Type: Neutral
Formula: C22H24N4O2
SMILES:   O=C/1N(NC(=O)CN(CC)CC)C(=N\C\1=C/c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H24N4O2/c1-3-25(4-2)16-20(27)24-26-21(18-13-9-6-10-14-18)23-19(22(26)28)15-17-11-7-5-8-12-17/h5-15H,3-4,16H2,1-2H3,(H,24,27)/b19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -5.23201  SlogP: 2.6895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115452  Sterimol/B1: 2.13579  Sterimol/B2: 2.41332  Sterimol/B3: 5.8846
  Sterimol/B4: 11.8614  Sterimol/L: 14.7532 
 
 Surface and Volume Properties
  Accessible surface: 673.787  Positive charged surface: 418.992  Negative charged surface: 254.795  Volume: 375
  Hydrophobic surface: 555.662  Hydrophilic surface: 118.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03291330
PUBCHEM-ZINC05509426