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PUBCHEM-ZINC06583653

 MMsINC code: MMs03808893
Type: Neutral
Formula: C22H31N5
SMILES:   n1c2c(cccc2)c(NCCCN(CCCN)CCCN)c2c1cccc2
InChI:   InChI=1/C22H31N5/c23-12-5-15-27(16-6-13-24)17-7-14-25-22-18-8-1-3-10-20(18)26-21-11-4-2-9-19(21)22/h1-4,8-11H,5-7,12-17,23-24H2,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.525 g/mol  logS: -3.50248  SlogP: 3.1896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836577  Sterimol/B1: 2.10566  Sterimol/B2: 3.23152  Sterimol/B3: 5.67566
  Sterimol/B4: 8.94944  Sterimol/L: 16.472 
 
 Surface and Volume Properties
  Accessible surface: 707.59  Positive charged surface: 513.979  Negative charged surface: 185.334  Volume: 388.25
  Hydrophobic surface: 529.014  Hydrophilic surface: 178.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03808894
PUBCHEM-ZINC06583653