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ASINEX-ZINC04851736

 MMsINC code: MMs00382132
Type: Neutral
Formula: C25H18N2O4
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C)c1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C25H18N2O4/c1-25-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)25)21-22(25)24(29)26(23(21)28)14-10-12-15(13-11-14)27(30)31/h2-13,20-22H,1H3/t20-,21-,22-,25+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.429 g/mol  logS: -6.4882  SlogP: 4.1655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199146  Sterimol/B1: 2.02529  Sterimol/B2: 5.41752  Sterimol/B3: 5.96157
  Sterimol/B4: 7.15169  Sterimol/L: 15.9685 
 
 Surface and Volume Properties
  Accessible surface: 611.873  Positive charged surface: 289.502  Negative charged surface: 322.372  Volume: 368.875
  Hydrophobic surface: 462.231  Hydrophilic surface: 149.642
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.