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ASINEX-ZINC00709617

 MMsINC code: MMs00151305
Type: Neutral
Formula: C25H22N2O2
SMILES:   Oc1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccccc1)cccc2
InChI:   InChI=1/C25H22N2O2/c28-19-12-10-17(11-13-19)25-24-22(26-20-8-4-5-9-21(20)27-25)14-18(15-23(24)29)16-6-2-1-3-7-16/h1-13,18,25-28H,14-15H2/t18-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -5.06151  SlogP: 5.4672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181169  Sterimol/B1: 3.49787  Sterimol/B2: 5.06829  Sterimol/B3: 5.47508
  Sterimol/B4: 5.65578  Sterimol/L: 15.579 
 
 Surface and Volume Properties
  Accessible surface: 622.369  Positive charged surface: 390.898  Negative charged surface: 231.471  Volume: 370.625
  Hydrophobic surface: 501.456  Hydrophilic surface: 120.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.