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IFLAB-ZINC04939629

 MMsINC code: MMs02067202
Type: Neutral
Formula: C19H29N3O4
SMILES:   O1CCN(CC1)CCCNC(CC(=O)Nc1ccc(cc1C)C)C(O)=O
InChI:   InChI=1/C19H29N3O4/c1-14-4-5-16(15(2)12-14)21-18(23)13-17(19(24)25)20-6-3-7-22-8-10-26-11-9-22/h4-5,12,17,20H,3,6-11,13H2,1-2H3,(H,21,23)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.458 g/mol  logS: -2.2572  SlogP: 1.39714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427845  Sterimol/B1: 2.27797  Sterimol/B2: 2.96326  Sterimol/B3: 4.29307
  Sterimol/B4: 11.3266  Sterimol/L: 17.5952 
 
 Surface and Volume Properties
  Accessible surface: 688.475  Positive charged surface: 509.743  Negative charged surface: 178.732  Volume: 360.875
  Hydrophobic surface: 551.892  Hydrophilic surface: 136.583
 
 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


MMs02067203
IFLAB-ZINC04939629