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PUBCHEM-ZINC02548458

 MMsINC code: MMs02899260
Type: Neutral
Formula: C19H31N5
SMILES:   n1c(nc2c(cccc2)c1NCCCN(CC)CC)CCN(C)C
InChI:   InChI=1/C19H31N5/c1-5-24(6-2)14-9-13-20-19-16-10-7-8-11-17(16)21-18(22-19)12-15-23(3)4/h7-8,10-11H,5-6,9,12-15H2,1-4H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.492 g/mol  logS: -2.76096  SlogP: 2.87767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533992  Sterimol/B1: 2.83809  Sterimol/B2: 4.45086  Sterimol/B3: 6.75113
  Sterimol/B4: 6.87812  Sterimol/L: 16.4599 
 
 Surface and Volume Properties
  Accessible surface: 685.317  Positive charged surface: 540.464  Negative charged surface: 139.604  Volume: 360.5
  Hydrophobic surface: 590.665  Hydrophilic surface: 94.652
 
 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


MMs02899261
PUBCHEM-ZINC02548458