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IFLAB-ZINC05257833

 MMsINC code: MMs02086918
Type: Neutral
Formula: C20H25N3O4
SMILES:   O(C)c1ccc(NC(=O)CC(NCCNCc2ccccc2)C(O)=O)cc1
InChI:   InChI=1/C20H25N3O4/c1-27-17-9-7-16(8-10-17)23-19(24)13-18(20(25)26)22-12-11-21-14-15-5-3-2-4-6-15/h2-10,18,21-22H,11-14H2,1H3,(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)=90.6134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -2.81689  SlogP: 2.1228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287994  Sterimol/B1: 2.52951  Sterimol/B2: 2.79561  Sterimol/B3: 3.67428
  Sterimol/B4: 11.1167  Sterimol/L: 19.6226 
 
 Surface and Volume Properties
  Accessible surface: 694.592  Positive charged surface: 473.172  Negative charged surface: 221.42  Volume: 363.75
  Hydrophobic surface: 530.51  Hydrophilic surface: 164.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.