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NCID-ZINC01724508

MMsINC code: MMs02348505

Type: Neutral
Formula: C21H15NO
SMILES:   O=C(Nc1cc2c(cc1)cccc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H15NO/c23-21(19-10-9-15-5-1-3-7-17(15)13-19)22-20-12-11-16-6-2-4-8-18(16)14-20/h1-14H,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.7835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.357 g/mol  logS: -7.11063  SlogP: 5.2453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124995  Sterimol/B1: 2.54896  Sterimol/B2: 2.74687  Sterimol/B3: 4.02289
  Sterimol/B4: 4.68206  Sterimol/L: 18.4192 
 
 Surface and Volume Properties
  Accessible surface: 551.112  Positive charged surface: 275.444  Negative charged surface: 254.645  Volume: 296.875
  Hydrophobic surface: 514.379  Hydrophilic surface: 36.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1

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Ions/Tautomers related molecules: no related molecules available.