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AURORAFEINCHEMIE-ZINC04074115

 MMsINC code: MMs00466862
Type: Neutral
Formula: C23H32N4O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1c2c([nH]c1)cccc2)CC(C)C
InChI:   InChI=1/C23H32N4O4/c1-14(2)11-20(23(30)31)26-21(28)15-7-9-27(10-8-15)22(29)18(24)12-16-13-25-19-6-4-3-5-17(16)19/h3-6,13-15,18,20,25H,7-12,24H2,1-2H3,(H,26,28)(H,30,31)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.533 g/mol  logS: -3.50444  SlogP: 1.89177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593746  Sterimol/B1: 2.13816  Sterimol/B2: 3.63149  Sterimol/B3: 6.58565
  Sterimol/B4: 6.8277  Sterimol/L: 20.1264 
 
 Surface and Volume Properties
  Accessible surface: 718.034  Positive charged surface: 473.387  Negative charged surface: 241.931  Volume: 417.875
  Hydrophobic surface: 454.908  Hydrophilic surface: 263.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.