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ENAMINE-ZINC02697217

 MMsINC code: MMs01285897
Type: Neutral
Formula: C21H17N3O3
SMILES:   O1c2c(C=C(c3nn(cc3C(=O)N(C)C)-c3ccccc3)C1=O)cccc2
InChI:   InChI=1/C21H17N3O3/c1-23(2)20(25)17-13-24(15-9-4-3-5-10-15)22-19(17)16-12-14-8-6-7-11-18(14)27-21(16)26/h3-13H,1-2H3

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Potential Energy
Epot(MMFF94)=117.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.385 g/mol  logS: -4.89546  SlogP: 3.0337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258032  Sterimol/B1: 2.08809  Sterimol/B2: 3.32995  Sterimol/B3: 3.59991
  Sterimol/B4: 10.741  Sterimol/L: 17.0616 
 
 Surface and Volume Properties
  Accessible surface: 603.864  Positive charged surface: 361.05  Negative charged surface: 242.814  Volume: 336.875
  Hydrophobic surface: 522.795  Hydrophilic surface: 81.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.