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PUBCHEM-ZINC05957557

 MMsINC code: MMs03460372
Type: Neutral
Formula: C22H28N4O
SMILES:   O=C(NCCCCCCN(C)C)c1c2nc3c(cccc3)c(N)c2ccc1
InChI:   InChI=1/C22H28N4O/c1-26(2)15-8-4-3-7-14-24-22(27)18-12-9-11-17-20(23)16-10-5-6-13-19(16)25-21(17)18/h5-6,9-13H,3-4,7-8,14-15H2,1-2H3,(H2,23,25)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.493 g/mol  logS: -4.39208  SlogP: 3.822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00952135  Sterimol/B1: 2.42523  Sterimol/B2: 3.78605  Sterimol/B3: 5.53277
  Sterimol/B4: 6.08894  Sterimol/L: 22.4027 
 
 Surface and Volume Properties
  Accessible surface: 693.485  Positive charged surface: 508.712  Negative charged surface: 172.842  Volume: 377.625
  Hydrophobic surface: 590.505  Hydrophilic surface: 102.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03460373
PUBCHEM-ZINC05957557