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CHEMDIV-ZINC02466535

 MMsINC code: MMs00878397
Type: Neutral
Formula: C23H19N3O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)Nc1ncccc1
InChI:   InChI=1/C23H19N3O2/c27-22(25-19-11-5-6-13-24-19)20-17-9-3-4-10-18(17)23(28)26-14-12-15-7-1-2-8-16(15)21(20)26/h1-11,13,20-21H,12,14H2,(H,24,25,27)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -4.48477  SlogP: 3.65257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153647  Sterimol/B1: 2.36261  Sterimol/B2: 2.61734  Sterimol/B3: 5.41451
  Sterimol/B4: 10.7207  Sterimol/L: 14.7327 
 
 Surface and Volume Properties
  Accessible surface: 590.336  Positive charged surface: 353.817  Negative charged surface: 236.519  Volume: 349.125
  Hydrophobic surface: 512.286  Hydrophilic surface: 78.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.