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CHEMBRIDGE-ZINC01188729

 MMsINC code: MMs00684161
Type: Ionized
Formula: C20H26N3O4+
SMILES:   O1c2cc(ccc2OC1)COCC(O)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C20H25N3O4/c24-17(14-25-13-16-4-5-18-19(11-16)27-15-26-18)12-22-7-9-23(10-8-22)20-3-1-2-6-21-20/h1-6,11,17,24H,7-10,12-15H2/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -2.05085  SlogP: 0.3593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035725  Sterimol/B1: 2.78794  Sterimol/B2: 4.32866  Sterimol/B3: 4.63083
  Sterimol/B4: 4.66345  Sterimol/L: 20.9771 
 
 Surface and Volume Properties
  Accessible surface: 673.782  Positive charged surface: 518.658  Negative charged surface: 155.124  Volume: 364.625
  Hydrophobic surface: 542.453  Hydrophilic surface: 131.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00684160
CHEMBRIDGE-ZINC01188729