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FDA-ZINC02019839

 MMsINC code: MMs01725767
Type: Ionized
Formula: C18H24N5O5+
SMILES:   Oc1cc(cc(O)c1)C(O)C[NH2+]CCCn1c2c(nc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.70504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.42 g/mol  logS: -1.47411  SlogP: -0.0149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291025  Sterimol/B1: 2.66215  Sterimol/B2: 4.05537  Sterimol/B3: 4.40277
  Sterimol/B4: 6.07657  Sterimol/L: 20.3977 
 
 Surface and Volume Properties
  Accessible surface: 671.041  Positive charged surface: 514.856  Negative charged surface: 156.185  Volume: 360.25
  Hydrophobic surface: 418.613  Hydrophilic surface: 252.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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:


MMs01725766
FDA-ZINC02019839