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PUBCHEM-ZINC02136321

 MMsINC code: MMs02875362
Type: Neutral
Formula: C17H20N2
SMILES:   NC(=N)c1ccccc1-c1cc(ccc1)CCCC
InChI:   InChI=1/C17H20N2/c1-2-3-7-13-8-6-9-14(12-13)15-10-4-5-11-16(15)17(18)19/h4-6,8-12H,2-3,7H2,1H3,(H3,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.361 g/mol  logS: -6.28372  SlogP: 3.98024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153196  Sterimol/B1: 2.26762  Sterimol/B2: 4.15463  Sterimol/B3: 5.28817
  Sterimol/B4: 5.41937  Sterimol/L: 14.708 
 
 Surface and Volume Properties
  Accessible surface: 516.375  Positive charged surface: 337.513  Negative charged surface: 176.054  Volume: 273.5
  Hydrophobic surface: 400.896  Hydrophilic surface: 115.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02875363
PUBCHEM-ZINC02136321