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IBS-ZINC02272391

 MMsINC code: MMs01820617
Type: Tautomer
Formula: C18H18N2
SMILES:   n1(c2c(c3c1cccc3)cccc2)CC#CCN(C)C
InChI:   InChI=1/C18H18N2/c1-19(2)13-7-8-14-20-17-11-5-3-9-15(17)16-10-4-6-12-18(16)20/h3-6,9-12H,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.356 g/mol  logS: -4.2416  SlogP: 3.62591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175994  Sterimol/B1: 2.91455  Sterimol/B2: 5.13088  Sterimol/B3: 5.77013
  Sterimol/B4: 5.88757  Sterimol/L: 13.3222 
 
 Surface and Volume Properties
  Accessible surface: 529.437  Positive charged surface: 349.972  Negative charged surface: 169.602  Volume: 282
  Hydrophobic surface: 483.75  Hydrophilic surface: 45.687
 
 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:


MMs01820616
IBS-ZINC02272391