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ASINEX-ZINC00835811

 MMsINC code: MMs00186627
Type: Neutral
Formula: C25H18N2O4
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C)c1cc([N+](=O)[O-])
ccc1
InChI:   InChI=1/C25H18N2O4/c1-25-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)25)21-22(25)24(29)26(23(21)28)14-7-6-8-15(13-14)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)=134.67 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: 0.192738  Sterimol/B1: 2.17854  Sterimol/B2: 4.64006  Sterimol/B3: 5.55143
  Sterimol/B4: 7.23402  Sterimol/L: 16.131 
 
 Surface and Volume Properties
  Accessible surface: 586.063  Positive charged surface: 294.314  Negative charged surface: 291.748  Volume: 368.625
  Hydrophobic surface: 444.876  Hydrophilic surface: 141.187
 
 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.