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IFLAB-ZINC04939468

 MMsINC code: MMs02067060
Type: Ionized
Formula: C18H28N3O4+
SMILES:   O1CC[NH+](CC1)CCC[NH2+]C(CC(=O)Nc1ccc(cc1)C)C(=O)[O-]
InChI:   InChI=1/C18H27N3O4/c1-14-3-5-15(6-4-14)20-17(22)13-16(18(23)24)19-7-2-8-21-9-11-25-12-10-21/h3-6,16,19H,2,7-13H2,1H3,(H,20,22)(H,23,24)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -2.3084  SlogP: -2.68928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242097  Sterimol/B1: 2.31966  Sterimol/B2: 2.9683  Sterimol/B3: 3.52458
  Sterimol/B4: 9.92642  Sterimol/L: 19.8251 
 
 Surface and Volume Properties
  Accessible surface: 661.512  Positive charged surface: 473.322  Negative charged surface: 188.19  Volume: 349.375
  Hydrophobic surface: 501.626  Hydrophilic surface: 159.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs02067059
IFLAB-ZINC04939468