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IFLAB-ZINC04276297

 MMsINC code: MMs02034876
Type: Neutral
Formula: C28H28N2
SMILES:   [nH]1c2c(cccc2)c(C(c2c3c([nH]c2C)cccc3)c2ccc(cc2)C(C)C)c1C
InChI:   InChI=1/C28H28N2/c1-17(2)20-13-15-21(16-14-20)28(26-18(3)29-24-11-7-5-9-22(24)26)27-19(4)30-25-12-8-6-10-23(25)27/h5-17,28-30H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.546 g/mol  logS: -7.54121  SlogP: 7.56964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34648  Sterimol/B1: 2.81222  Sterimol/B2: 5.88618  Sterimol/B3: 6.10848
  Sterimol/B4: 7.87662  Sterimol/L: 13.6947 
 
 Surface and Volume Properties
  Accessible surface: 649.326  Positive charged surface: 404.559  Negative charged surface: 242.821  Volume: 411.625
  Hydrophobic surface: 560.034  Hydrophilic surface: 89.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.