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IBS-ZINC02276484

 MMsINC code: MMs01821960
Type: Neutral
Formula: C26H22N2O2
SMILES:   O=C1N(C(=O)CC1c1c2c(n(c1)Cc1ccccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C26H22N2O2/c1-18-11-13-20(14-12-18)28-25(29)15-22(26(28)30)23-17-27(16-19-7-3-2-4-8-19)24-10-6-5-9-21(23)24/h2-14,17,22H,15-16H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -6.02871  SlogP: 5.31152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759898  Sterimol/B1: 2.99512  Sterimol/B2: 4.68863  Sterimol/B3: 4.83771
  Sterimol/B4: 7.32559  Sterimol/L: 16.8791 
 
 Surface and Volume Properties
  Accessible surface: 673.093  Positive charged surface: 362.021  Negative charged surface: 305.689  Volume: 389
  Hydrophobic surface: 588.346  Hydrophilic surface: 84.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.