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CHEMBRIDGE-ZINC05016339

 MMsINC code: MMs00827216
Type: Neutral
Formula: C21H19N3O3
SMILES:   O=C1Nc2c(cccc2)C12NCC1C2C(=O)N(CCc2ccccc2)C1=O
InChI:   InChI=1/C21H19N3O3/c25-18-14-12-22-21(15-8-4-5-9-16(15)23-20(21)27)17(14)19(26)24(18)11-10-13-6-2-1-3-7-13/h1-9,14,17,22H,10-12H2,(H,23,27)/t14-,17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -3.57021  SlogP: 1.59257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819777  Sterimol/B1: 3.35388  Sterimol/B2: 3.9391  Sterimol/B3: 5.03383
  Sterimol/B4: 6.05511  Sterimol/L: 15.6536 
 
 Surface and Volume Properties
  Accessible surface: 583.427  Positive charged surface: 345.31  Negative charged surface: 238.117  Volume: 335
  Hydrophobic surface: 432.135  Hydrophilic surface: 151.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.