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NCID-ZINC05121007

 MMsINC code: MMs02443214
Type: Neutral
Formula: C23H17N2O3+
SMILES:   Oc1ccc(N2C(=O)C3C(C4[n+]5c(C3c3c4cccc3)cccc5)C2=O)cc1
InChI:   InChI=1/C23H16N2O3/c26-14-10-8-13(9-11-14)25-22(27)19-18-15-5-1-2-6-16(15)21(20(19)23(25)28)24-12-4-3-7-17(18)24/h1-12,18-21H/p+1/t18-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.4 g/mol  logS: -3.67561  SlogP: 2.6293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168653  Sterimol/B1: 2.40714  Sterimol/B2: 3.20663  Sterimol/B3: 4.86823
  Sterimol/B4: 8.71731  Sterimol/L: 15.4761 
 
 Surface and Volume Properties
  Accessible surface: 585.855  Positive charged surface: 332.308  Negative charged surface: 253.547  Volume: 337.25
  Hydrophobic surface: 457.139  Hydrophilic surface: 128.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.