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NCID-ZINC06019432

 MMsINC code: MMs02517966
Type: Neutral
Formula: C28H23N3O2
SMILES:   O(C(=O)C(c1c2c([nH]c1)cccc2)(c1c2c([nH]c1)cccc2)c1c2c([nH]c1
)cccc2)CC
InChI:   InChI=1/C28H23N3O2/c1-2-33-27(32)28(21-15-29-24-12-6-3-9-18(21)24,22-16-30-25-13-7-4-10-19(22)25)23-17-31-26-14-8-5-11-20(23)26/h3-17,29-31H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.511 g/mol  logS: -6.30991  SlogP: 6.028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.464478  Sterimol/B1: 2.39386  Sterimol/B2: 2.53028  Sterimol/B3: 8.32913
  Sterimol/B4: 11.0648  Sterimol/L: 14.1357 
 
 Surface and Volume Properties
  Accessible surface: 660.743  Positive charged surface: 400.843  Negative charged surface: 258.408  Volume: 422.125
  Hydrophobic surface: 516.125  Hydrophilic surface: 144.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.