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IFLAB-ZINC02697480

 MMsINC code: MMs01995298
Type: Neutral
Formula: C18H27N3O4
SMILES:   O1CCN(CC1)CCCNC(CC(=O)Nc1ccccc1C)C(O)=O
InChI:   InChI=1/C18H27N3O4/c1-14-5-2-3-6-15(14)20-17(22)13-16(18(23)24)19-7-4-8-21-9-11-25-12-10-21/h2-3,5-6,16,19H,4,7-13H2,1H3,(H,20,22)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.431 g/mol  logS: -1.78328  SlogP: 1.08872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834178  Sterimol/B1: 2.24655  Sterimol/B2: 4.96175  Sterimol/B3: 5.95302
  Sterimol/B4: 7.8415  Sterimol/L: 16.8596 
 
 Surface and Volume Properties
  Accessible surface: 644.923  Positive charged surface: 479.213  Negative charged surface: 165.71  Volume: 345.25
  Hydrophobic surface: 513.536  Hydrophilic surface: 131.387
 
 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


MMs01995299
IFLAB-ZINC02697480