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AURORAFEINCHEMIE-ZINC05351065

 MMsINC code: MMs00474770
Type: Neutral
Formula: C20H23FN4O4
SMILES:   Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(C(CC)C)C2=O)CCC(=O)N)cc1
InChI:   InChI=1/C20H23FN4O4/c1-3-9(2)25-17(27)15-13(6-7-14(22)26)24-20(16(15)18(25)28)11-8-10(21)4-5-12(11)23-19(20)29/h4-5,8-9,13,15-16,24H,3,6-7H2,1-2H3,(H2,22,26)(H,23,29)/t9-,13-,15+,16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.426 g/mol  logS: -3.25426  SlogP: 0.9216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298723  Sterimol/B1: 2.37991  Sterimol/B2: 4.4519  Sterimol/B3: 6.48172
  Sterimol/B4: 7.11131  Sterimol/L: 14.2705 
 
 Surface and Volume Properties
  Accessible surface: 578.218  Positive charged surface: 365.229  Negative charged surface: 212.989  Volume: 352.875
  Hydrophobic surface: 335.54  Hydrophilic surface: 242.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.