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IFLAB-ZINC04939479

 MMsINC code: MMs02067067
Type: Neutral
Formula: C18H27N3O4
SMILES:   O1CCN(CC1)CCCNC(CC(=O)Nc1cc(ccc1)C)C(O)=O
InChI:   InChI=1/C18H27N3O4/c1-14-4-2-5-15(12-14)20-17(22)13-16(18(23)24)19-6-3-7-21-8-10-25-11-9-21/h2,4-5,12,16,19H,3,6-11,13H2,1H3,(H,20,22)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.431 g/mol  logS: -2.09673  SlogP: 1.08872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319653  Sterimol/B1: 2.81339  Sterimol/B2: 3.26654  Sterimol/B3: 3.81221
  Sterimol/B4: 9.69749  Sterimol/L: 18.4941 
 
 Surface and Volume Properties
  Accessible surface: 649.637  Positive charged surface: 486.557  Negative charged surface: 163.08  Volume: 345.25
  Hydrophobic surface: 501.376  Hydrophilic surface: 148.261
 
 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


MMs02067068
IFLAB-ZINC04939479