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PUBCHEM-ZINC05625035

 MMsINC code: MMs03327598
Type: Neutral
Formula: C16H24N4
SMILES:   n1c(nc2c(cccc2)c1NCC(C)C)CCN(C)C
InChI:   InChI=1/C16H24N4/c1-12(2)11-17-16-13-7-5-6-8-14(13)18-15(19-16)9-10-20(3)4/h5-8,12H,9-11H2,1-4H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.396 g/mol  logS: -2.73763  SlogP: 2.80177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792556  Sterimol/B1: 1.969  Sterimol/B2: 2.59289  Sterimol/B3: 3.9287
  Sterimol/B4: 11.1232  Sterimol/L: 14.1118 
 
 Surface and Volume Properties
  Accessible surface: 563.174  Positive charged surface: 432.229  Negative charged surface: 126.465  Volume: 295.125
  Hydrophobic surface: 480.736  Hydrophilic surface: 82.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03327599
PUBCHEM-ZINC05625035