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COMGENEX-ZINC06662978

 MMsINC code: MMs01176088
Type: Neutral
Formula: C18H18N3O3+
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)c1cc2[nH+]c([nH]c2cc1)C)C
InChI:   InChI=1/C18H17N3O3/c1-11-19-14-5-4-13(8-15(14)20-11)18(22)21(2)9-12-3-6-16-17(7-12)24-10-23-16/h3-8H,9-10H2,1-2H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -3.53562  SlogP: 2.55772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052531  Sterimol/B1: 2.52878  Sterimol/B2: 3.09347  Sterimol/B3: 4.66848
  Sterimol/B4: 6.09486  Sterimol/L: 18.5938 
 
 Surface and Volume Properties
  Accessible surface: 578.742  Positive charged surface: 406.699  Negative charged surface: 172.043  Volume: 306.375
  Hydrophobic surface: 413.814  Hydrophilic surface: 164.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01176089
COMGENEX-ZINC06662978