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ASINEX-ZINC01510653

 MMsINC code: MMs00255163
Type: Neutral
Formula: C26H21NO2
SMILES:   O=C1N(c2ccc(cc2C)C)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C26H21NO2/c1-14-11-12-20(15(2)13-14)27-25(28)23-21-16-7-3-4-8-17(16)22(24(23)26(27)29)19-10-6-5-9-18(19)21/h3-13,21-24H,1-2H3/t21-,22+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -5.81714  SlogP: 4.70004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105265  Sterimol/B1: 4.03739  Sterimol/B2: 4.05791  Sterimol/B3: 5.3507
  Sterimol/B4: 5.4692  Sterimol/L: 15.7536 
 
 Surface and Volume Properties
  Accessible surface: 625.878  Positive charged surface: 340.755  Negative charged surface: 285.123  Volume: 367.75
  Hydrophobic surface: 562.74  Hydrophilic surface: 63.138
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.