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PUBCHEM-ZINC06268728

 MMsINC code: MMs03649554
Type: Neutral
Formula: C16H20N4
SMILES:   n1ccccc1C(N1CCNCC1)c1ccncc1C
InChI:   InChI=1/C16H20N4/c1-13-12-18-7-5-14(13)16(15-4-2-3-6-19-15)20-10-8-17-9-11-20/h2-7,12,16-17H,8-11H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.364 g/mol  logS: -0.73712  SlogP: 1.87512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290399  Sterimol/B1: 2.19925  Sterimol/B2: 3.53416  Sterimol/B3: 6.42115
  Sterimol/B4: 7.60716  Sterimol/L: 11.2691 
 
 Surface and Volume Properties
  Accessible surface: 494.93  Positive charged surface: 395.111  Negative charged surface: 99.8183  Volume: 274.25
  Hydrophobic surface: 445.23  Hydrophilic surface: 49.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03649555
PUBCHEM-ZINC06268728