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ASINEX-ZINC00826201

 MMsINC code: MMs00183107
Type: Neutral
Formula: C25H18N2O4
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1cc([N+](=O)[O-])c(c
c1)C
InChI:   InChI=1/C25H18N2O4/c1-13-10-11-14(12-19(13)27(30)31)26-24(28)22-20-15-6-2-3-7-16(15)21(23(22)25(26)29)18-9-5-4-8-17(18)20/h2-12,20-23H,1H3/t20-,21+,22-,23+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.429 g/mol  logS: -6.13345  SlogP: 4.29982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114711  Sterimol/B1: 4.04189  Sterimol/B2: 4.19122  Sterimol/B3: 4.39018
  Sterimol/B4: 6.12745  Sterimol/L: 16.7646 
 
 Surface and Volume Properties
  Accessible surface: 606.285  Positive charged surface: 314.034  Negative charged surface: 292.251  Volume: 373.25
  Hydrophobic surface: 480.253  Hydrophilic surface: 126.032
 
 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.