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IBS-ZINC00977877

 MMsINC code: MMs01759551
Type: Neutral
Formula: C20H20N2
SMILES:   [nH]1c/2c(CCC\C\2=N/CCc2ccccc2)c2c1cccc2
InChI:   InChI=1/C20H20N2/c1-2-7-15(8-3-1)13-14-21-19-12-6-10-17-16-9-4-5-11-18(16)22-20(17)19/h1-5,7-9,11,22H,6,10,12-14H2/b21-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.394 g/mol  logS: -4.32431  SlogP: 4.53594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209179  Sterimol/B1: 3.07194  Sterimol/B2: 3.09972  Sterimol/B3: 4.71494
  Sterimol/B4: 4.80905  Sterimol/L: 18.1813 
 
 Surface and Volume Properties
  Accessible surface: 560.156  Positive charged surface: 349.325  Negative charged surface: 205.698  Volume: 303.125
  Hydrophobic surface: 520.09  Hydrophilic surface: 40.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01759552
IBS-ZINC00977877