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IBS-ZINC01236871

 MMsINC code: MMs01762851
Type: Neutral
Formula: C24H19N3O2
SMILES:   O1c2c(C3N(N=C(C3)c3ccccc3)C13c1c(N(C)C3=O)cccc1)cccc2
InChI:   InChI=1/C24H19N3O2/c1-26-20-13-7-6-12-18(20)24(23(26)28)27-21(17-11-5-8-14-22(17)29-24)15-19(25-27)16-9-3-2-4-10-16/h2-14,21H,15H2,1H3/t21-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=139.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.435 g/mol  logS: -5.62411  SlogP: 4.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16023  Sterimol/B1: 2.20133  Sterimol/B2: 2.78858  Sterimol/B3: 5.94351
  Sterimol/B4: 10.9383  Sterimol/L: 15.2553 
 
 Surface and Volume Properties
  Accessible surface: 624.995  Positive charged surface: 370.584  Negative charged surface: 254.411  Volume: 365.125
  Hydrophobic surface: 574.257  Hydrophilic surface: 50.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.