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AURORAFEINCHEMIE-ZINC04087210

 MMsINC code: MMs00468274
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(CCc2ccccc2)C1=O)C(C)C
InChI:   InChI=1/C24H25N3O3/c1-14(2)20-18-19(24(26-20)16-10-6-7-11-17(16)25-23(24)30)22(29)27(21(18)28)13-12-15-8-4-3-5-9-15/h3-11,14,18-20,26H,12-13H2,1-2H3,(H,25,30)/t18-,19-,20+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.30096  SlogP: 2.61717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789513  Sterimol/B1: 2.96193  Sterimol/B2: 3.00018  Sterimol/B3: 4.59661
  Sterimol/B4: 9.93816  Sterimol/L: 16.7481 
 
 Surface and Volume Properties
  Accessible surface: 654.934  Positive charged surface: 399.649  Negative charged surface: 255.284  Volume: 386
  Hydrophobic surface: 515.65  Hydrophilic surface: 139.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.