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AURORAFEINCHEMIE-ZINC04023349

 MMsINC code: MMs00460834
Type: Neutral
Formula: C18H28N6O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)C)CCCNC(N)=N
InChI:   InChI=1/C18H28N6O4/c1-11(23-16(26)13(19)10-12-6-3-2-4-7-12)15(25)24-14(17(27)28)8-5-9-22-18(20)21/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22)/t11-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.46 g/mol  logS: -2.50354  SlogP: -1.10626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820699  Sterimol/B1: 2.32063  Sterimol/B2: 4.25747  Sterimol/B3: 6.81725
  Sterimol/B4: 8.0408  Sterimol/L: 20.6851 
 
 Surface and Volume Properties
  Accessible surface: 714.858  Positive charged surface: 474.098  Negative charged surface: 240.759  Volume: 375.125
  Hydrophobic surface: 358.832  Hydrophilic surface: 356.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00460835
AURORAFEINCHEMIE-ZINC04023349