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IFLAB-ZINC05257825

 MMsINC code: MMs02086912
Type: Neutral
Formula: C20H25N3O4
SMILES:   O(C)c1ccc(NC(=O)CC(NCCNc2cc(ccc2)C)C(O)=O)cc1
InChI:   InChI=1/C20H25N3O4/c1-14-4-3-5-16(12-14)21-10-11-22-18(20(25)26)13-19(24)23-15-6-8-17(27-2)9-7-15/h3-9,12,18,21-22H,10-11,13H2,1-2H3,(H,23,24)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.34677  SlogP: 2.48712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736148  Sterimol/B1: 2.4247  Sterimol/B2: 4.46928  Sterimol/B3: 5.51889
  Sterimol/B4: 9.87877  Sterimol/L: 17.812 
 
 Surface and Volume Properties
  Accessible surface: 692.988  Positive charged surface: 470.59  Negative charged surface: 222.398  Volume: 362.875
  Hydrophobic surface: 534.589  Hydrophilic surface: 158.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.