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ASINEX-ZINC04015931

 MMsINC code: MMs00296565
Type: Neutral
Formula: C28H19NO2
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1cc2c(cc1)cccc2
InChI:   InChI=1/C28H19NO2/c30-27-25-23-19-9-3-4-10-20(19)24(22-12-6-5-11-21(22)23)26(25)28(31)29(27)18-14-13-16-7-1-2-8-17(16)15-18/h1-15,23-26H/t23-,24+,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.465 g/mol  logS: -7.06063  SlogP: 5.2364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141494  Sterimol/B1: 4.16041  Sterimol/B2: 4.25858  Sterimol/B3: 4.75787
  Sterimol/B4: 6.21677  Sterimol/L: 17.7133 
 
 Surface and Volume Properties
  Accessible surface: 639.615  Positive charged surface: 329.691  Negative charged surface: 298.853  Volume: 378.625
  Hydrophobic surface: 581.266  Hydrophilic surface: 58.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.