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ASINEX-ZINC00828220

 MMsINC code: MMs00184277
Type: Neutral
Formula: C27H23NO2
SMILES:   O=C1N(c2cc(ccc2C)C)C(=O)C2C3c4c(C(c5c3cccc5)C12C)cccc4
InChI:   InChI=1/C27H23NO2/c1-15-12-13-16(2)21(14-15)28-25(29)24-22-17-8-4-6-10-19(17)23(27(24,3)26(28)30)20-11-7-5-9-18(20)22/h4-14,22-24H,1-3H3/t22-,23+,24-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -6.01891  SlogP: 5.09014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140586  Sterimol/B1: 3.80154  Sterimol/B2: 3.87233  Sterimol/B3: 4.32998
  Sterimol/B4: 7.37839  Sterimol/L: 15.8542 
 
 Surface and Volume Properties
  Accessible surface: 607.164  Positive charged surface: 349.05  Negative charged surface: 258.114  Volume: 387.375
  Hydrophobic surface: 545.214  Hydrophilic surface: 61.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.