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IBS-ZINC02219474

 MMsINC code: MMs01806715
Type: Tautomer
Formula: C25H24N2
SMILES:   [nH]1c(-c2cc(ccc2C)C)c(nc1-c1cc(ccc1C)C)-c1ccccc1
InChI:   InChI=1/C25H24N2/c1-16-10-12-18(3)21(14-16)24-23(20-8-6-5-7-9-20)26-25(27-24)22-15-17(2)11-13-19(22)4/h5-15H,1-4H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.481 g/mol  logS: -9.3608  SlogP: 6.64438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106165  Sterimol/B1: 2.25987  Sterimol/B2: 2.27111  Sterimol/B3: 6.26557
  Sterimol/B4: 10.387  Sterimol/L: 14.9483 
 
 Surface and Volume Properties
  Accessible surface: 638.645  Positive charged surface: 400.116  Negative charged surface: 238.528  Volume: 373.75
  Hydrophobic surface: 624.716  Hydrophilic surface: 13.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01806714
IBS-ZINC02219474