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AURORAFEINCHEMIE-ZINC05186794

 MMsINC code: MMs00472708
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(C2CCCCC2)C(=O)C2C1C(N1C2c2c(C=C1)cccc2)C(=O)N
InChI:   InChI=1/C21H23N3O3/c22-19(25)18-16-15(17-14-9-5-4-6-12(14)10-11-23(17)18)20(26)24(21(16)27)13-7-2-1-3-8-13/h4-6,9-11,13,15-18H,1-3,7-8H2,(H2,22,25)/t15-,16+,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=127.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -3.66553  SlogP: 1.9109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199296  Sterimol/B1: 2.56628  Sterimol/B2: 3.30391  Sterimol/B3: 5.23354
  Sterimol/B4: 7.83425  Sterimol/L: 13.5803 
 
 Surface and Volume Properties
  Accessible surface: 544.189  Positive charged surface: 381.213  Negative charged surface: 162.976  Volume: 338.625
  Hydrophobic surface: 456.56  Hydrophilic surface: 87.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.