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ENAMINE-ZINC03370586

 MMsINC code: MMs01401528
Type: Ionized
Formula: C20H25N2O5+
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C([NH2+]Cc1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C20H24N2O5/c1-13(21-10-14-4-6-16(24-2)18(8-14)25-3)20(23)22-11-15-5-7-17-19(9-15)27-12-26-17/h4-9,13,21H,10-12H2,1-3H3,(H,22,23)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.429 g/mol  logS: -3.42453  SlogP: 1.7336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332575  Sterimol/B1: 3.03045  Sterimol/B2: 3.26468  Sterimol/B3: 4.04509
  Sterimol/B4: 6.33479  Sterimol/L: 21.7397 
 
 Surface and Volume Properties
  Accessible surface: 693.073  Positive charged surface: 515.138  Negative charged surface: 177.935  Volume: 363.5
  Hydrophobic surface: 542.62  Hydrophilic surface: 150.453
 
 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:


MMs01401527
ENAMINE-ZINC03370586