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ASINEX-ZINC01049533

 MMsINC code: MMs00228140
Type: Neutral
Formula: C26H21NO3
SMILES:   O=C1N(Cc2ccccc2)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)CO
InChI:   InChI=1/C26H21NO3/c28-15-26-19-12-6-4-10-17(19)21(18-11-5-7-13-20(18)26)22-23(26)25(30)27(24(22)29)14-16-8-2-1-3-9-16/h1-13,21-23,28H,14-15H2/t21-,22-,23+,26+/m0/s1

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Potential Energy
Epot(MMFF94)=97.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.458 g/mol  logS: -4.79881  SlogP: 3.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251677  Sterimol/B1: 2.99238  Sterimol/B2: 4.71998  Sterimol/B3: 4.8203
  Sterimol/B4: 7.41703  Sterimol/L: 15.6272 
 
 Surface and Volume Properties
  Accessible surface: 601.865  Positive charged surface: 360.209  Negative charged surface: 241.656  Volume: 373.875
  Hydrophobic surface: 523.234  Hydrophilic surface: 78.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.