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PUBCHEM-ZINC02127718

 MMsINC code: MMs02874221
Type: Neutral
Formula: C17H20N2
SMILES:   NC(=N)c1ccc(cc1)-c1ccc(cc1)CCCC
InChI:   InChI=1/C17H20N2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h5-12H,2-4H2,1H3,(H3,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5475 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: 0.0318123  Sterimol/B1: 2.06782  Sterimol/B2: 3.50152  Sterimol/B3: 3.8137
  Sterimol/B4: 4.54103  Sterimol/L: 18.3749 
 
 Surface and Volume Properties
  Accessible surface: 523.085  Positive charged surface: 312.536  Negative charged surface: 200.191  Volume: 272.5
  Hydrophobic surface: 386.405  Hydrophilic surface: 136.68
 
 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


MMs02874222
PUBCHEM-ZINC02127718