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AURORAFEINCHEMIE-ZINC04084344

 MMsINC code: MMs00467750
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(Cc2ccccc2)C1=O)C(CC)C
InChI:   InChI=1/C24H25N3O3/c1-3-14(2)20-18-19(22(29)27(21(18)28)13-15-9-5-4-6-10-15)24(26-20)16-11-7-8-12-17(16)25-23(24)30/h4-12,14,18-20,26H,3,13H2,1-2H3,(H,25,30)/t14-,18+,19+,20+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.75471  SlogP: 3.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143645  Sterimol/B1: 2.09303  Sterimol/B2: 4.00225  Sterimol/B3: 4.48727
  Sterimol/B4: 10.0046  Sterimol/L: 15.971 
 
 Surface and Volume Properties
  Accessible surface: 630.048  Positive charged surface: 388.544  Negative charged surface: 241.504  Volume: 383.625
  Hydrophobic surface: 490.537  Hydrophilic surface: 139.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.