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NCID-ZINC01703494

 MMsINC code: MMs02332525
Type: Neutral
Formula: C17H20N4O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C(C)C)C
InChI:   InChI=1/C17H20N4O4/c1-9(2)14(16(23)19-10(3)17(24)25)21-15(22)13-8-18-11-6-4-5-7-12(11)20-13/h4-10,14H,1-3H3,(H,19,23)(H,21,22)(H,24,25)/t10-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.371 g/mol  logS: -2.2095  SlogP: 0.9735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815246  Sterimol/B1: 2.14436  Sterimol/B2: 3.92486  Sterimol/B3: 5.80498
  Sterimol/B4: 6.53725  Sterimol/L: 18.1942 
 
 Surface and Volume Properties
  Accessible surface: 602.935  Positive charged surface: 379.205  Negative charged surface: 223.731  Volume: 320.875
  Hydrophobic surface: 357.116  Hydrophilic surface: 245.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02332526
NCID-ZINC01703494