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PUBCHEM-ZINC06072049

 MMsINC code: MMs03524915
Type: Neutral
Formula: C16H20N4O
SMILES:   OCCNCCNc1ncc(c2[nH]c3c(c12)cccc3)C
InChI:   InChI=1/C16H20N4O/c1-11-10-19-16(18-7-6-17-8-9-21)14-12-4-2-3-5-13(12)20-15(11)14/h2-5,10,17,20-21H,6-9H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.363 g/mol  logS: -2.09591  SlogP: 2.01832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160147  Sterimol/B1: 2.41562  Sterimol/B2: 2.50977  Sterimol/B3: 2.87977
  Sterimol/B4: 9.32527  Sterimol/L: 16.0321 
 
 Surface and Volume Properties
  Accessible surface: 562.726  Positive charged surface: 404.049  Negative charged surface: 146.457  Volume: 285.125
  Hydrophobic surface: 454.343  Hydrophilic surface: 108.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03524916
PUBCHEM-ZINC06072049