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IBS-ZINC02275643

 MMsINC code: MMs01821748
Type: Tautomer
Formula: C27H28N2
SMILES:   [nH]1c(c(nc1-c1c(cc(cc1C)C)C)-c1c(cc(cc1C)C)C)-c1ccccc1
InChI:   InChI=1/C27H28N2/c1-16-12-18(3)23(19(4)13-16)26-25(22-10-8-7-9-11-22)28-27(29-26)24-20(5)14-17(2)15-21(24)6/h7-15H,1-6H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.535 g/mol  logS: -10.3086  SlogP: 7.26122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967134  Sterimol/B1: 2.40703  Sterimol/B2: 4.40047  Sterimol/B3: 4.56935
  Sterimol/B4: 9.62628  Sterimol/L: 17.0796 
 
 Surface and Volume Properties
  Accessible surface: 662.099  Positive charged surface: 406.044  Negative charged surface: 256.055  Volume: 406.25
  Hydrophobic surface: 659.854  Hydrophilic surface: 2.245
 
 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:


MMs01821747
IBS-ZINC02275643