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ENAMINE-ZINC05959512

 MMsINC code: MMs01648808
Type: Neutral
Formula: C20H18N2
SMILES:   n1nc(c2c(CCCC2)c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H18N2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(22-21-19)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.378 g/mol  logS: -6.15926  SlogP: 4.68934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632038  Sterimol/B1: 2.98882  Sterimol/B2: 2.99388  Sterimol/B3: 3.00756
  Sterimol/B4: 6.25267  Sterimol/L: 16.32 
 
 Surface and Volume Properties
  Accessible surface: 528.414  Positive charged surface: 302.487  Negative charged surface: 221.546  Volume: 297.375
  Hydrophobic surface: 486.214  Hydrophilic surface: 42.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.