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PUBCHEM-ZINC05831871

 MMsINC code: MMs03405972
Type: Neutral
Formula: C19H31N5
SMILES:   n1c/2cccc1\C(=N\CCCN(CCC\N=C\2/C)CCN(C)C)\C
InChI:   InChI=1/C19H31N5/c1-16-18-8-5-9-19(22-18)17(2)21-11-7-13-24(12-6-10-20-16)15-14-23(3)4/h5,8-9H,6-7,10-15H2,1-4H3/b20-16-,21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.492 g/mol  logS: -1.59482  SlogP: 2.357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38239  Sterimol/B1: 2.32531  Sterimol/B2: 3.87545  Sterimol/B3: 5.91001
  Sterimol/B4: 8.88878  Sterimol/L: 12.9067 
 
 Surface and Volume Properties
  Accessible surface: 569.772  Positive charged surface: 457.838  Negative charged surface: 111.935  Volume: 352.75
  Hydrophobic surface: 534.954  Hydrophilic surface: 34.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03405973
PUBCHEM-ZINC05831871