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IBS-ZINC03880706

 MMsINC code: MMs01871190
Type: Neutral
Formula: C21H15NO
SMILES:   O=C(Cc1c2c(nc3c1cccc3)cccc2)c1ccccc1
InChI:   InChI=1/C21H15NO/c23-21(15-8-2-1-3-9-15)14-18-16-10-4-6-12-19(16)22-20-13-7-5-11-17(18)20/h1-13H,14H2

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Potential Energy
Epot(MMFF94)=100.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.357 g/mol  logS: -5.95438  SlogP: 4.81337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855741  Sterimol/B1: 3.60087  Sterimol/B2: 3.82702  Sterimol/B3: 6.02302
  Sterimol/B4: 6.02852  Sterimol/L: 14.4208 
 
 Surface and Volume Properties
  Accessible surface: 541.736  Positive charged surface: 276.551  Negative charged surface: 256.582  Volume: 301.75
  Hydrophobic surface: 492.167  Hydrophilic surface: 49.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.