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CHEMBLOCK-ZINC00085520

 MMsINC code: MMs00495252
Type: Neutral
Formula: C21H16N2O
SMILES:   Oc1ccccc1C1=Nc2c(N=C(C1)c1ccccc1)cccc2
InChI:   InChI=1/C21H16N2O/c24-21-13-7-4-10-16(21)20-14-19(15-8-2-1-3-9-15)22-17-11-5-6-12-18(17)23-20/h1-13,24H,14H2

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Potential Energy
Epot(MMFF94)=125.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.372 g/mol  logS: -5.50077  SlogP: 5.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109138  Sterimol/B1: 2.55086  Sterimol/B2: 3.06505  Sterimol/B3: 3.93452
  Sterimol/B4: 10.2762  Sterimol/L: 13.1142 
 
 Surface and Volume Properties
  Accessible surface: 554.431  Positive charged surface: 314.253  Negative charged surface: 240.178  Volume: 309.75
  Hydrophobic surface: 504.834  Hydrophilic surface: 49.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.