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IFLAB-ZINC04189749

 MMsINC code: MMs02026695
Type: Neutral
Formula: C17H19N3O4
SMILES:   O(C)c1ccccc1NC(=O)CC(NCc1ncccc1)C(O)=O
InChI:   InChI=1/C17H19N3O4/c1-24-15-8-3-2-7-13(15)20-16(21)10-14(17(22)23)19-11-12-6-4-5-9-18-12/h2-9,14,19H,10-11H2,1H3,(H,20,21)(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=95.0454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -1.94473  SlogP: 1.9282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381038  Sterimol/B1: 2.67115  Sterimol/B2: 3.72617  Sterimol/B3: 6.0316
  Sterimol/B4: 6.14049  Sterimol/L: 16.1817 
 
 Surface and Volume Properties
  Accessible surface: 589.553  Positive charged surface: 409.787  Negative charged surface: 179.766  Volume: 311.875
  Hydrophobic surface: 443.861  Hydrophilic surface: 145.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.