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CHEMBLOCK-ZINC00079149

 MMsINC code: MMs00494477
Type: Neutral
Formula: C21H18N2O
SMILES:   OC(c1c2c(ccc1)cccc2)c1nccn1Cc1ccccc1
InChI:   InChI=1/C21H18N2O/c24-20(19-12-6-10-17-9-4-5-11-18(17)19)21-22-13-14-23(21)15-16-7-2-1-3-8-16/h1-14,20,24H,15H2/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=93.3674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.388 g/mol  logS: -4.89963  SlogP: 4.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180271  Sterimol/B1: 3.09031  Sterimol/B2: 4.47714  Sterimol/B3: 5.23863
  Sterimol/B4: 6.88122  Sterimol/L: 14.9979 
 
 Surface and Volume Properties
  Accessible surface: 551.372  Positive charged surface: 310.269  Negative charged surface: 230.922  Volume: 318.5
  Hydrophobic surface: 490.436  Hydrophilic surface: 60.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.