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AURORAFEINCHEMIE-ZINC05451616

 MMsINC code: MMs00475519
Type: Neutral
Formula: C21H28N4O5
SMILES:   O=C1Nc2c(N(C1)C(=O)NC(CC(C)C)C(=O)N1CCC(CC1)C(O)=O)cccc2
InChI:   InChI=1/C21H28N4O5/c1-13(2)11-16(19(27)24-9-7-14(8-10-24)20(28)29)23-21(30)25-12-18(26)22-15-5-3-4-6-17(15)25/h3-6,13-14,16H,7-12H2,1-2H3,(H,22,26)(H,23,30)(H,28,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -3.60383  SlogP: 1.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744209  Sterimol/B1: 2.30818  Sterimol/B2: 2.4846  Sterimol/B3: 5.58407
  Sterimol/B4: 8.98016  Sterimol/L: 18.5024 
 
 Surface and Volume Properties
  Accessible surface: 664.742  Positive charged surface: 442.46  Negative charged surface: 222.282  Volume: 385.125
  Hydrophobic surface: 413.27  Hydrophilic surface: 251.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00475520
AURORAFEINCHEMIE-ZINC05451616