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CHEMBRIDGE-ZINC02308875

 MMsINC code: MMs00706826
Type: Tautomer
Formula: C18H20N2
SMILES:   n1c2c(n(Cc3ccccc3)c1CCCC)cccc2
InChI:   InChI=1/C18H20N2/c1-2-3-13-18-19-16-11-7-8-12-17(16)20(18)14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -4.69099  SlogP: 4.69357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107061  Sterimol/B1: 2.96047  Sterimol/B2: 4.02091  Sterimol/B3: 5.85355
  Sterimol/B4: 6.31453  Sterimol/L: 13.6145 
 
 Surface and Volume Properties
  Accessible surface: 523.901  Positive charged surface: 326.812  Negative charged surface: 197.089  Volume: 287.125
  Hydrophobic surface: 469.564  Hydrophilic surface: 54.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00706825
CHEMBRIDGE-ZINC02308875