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ENAMINE-ZINC03290976

 MMsINC code: MMs01353272
Type: Ionized
Formula: C23H30N3O4+
SMILES:   O1CCN(CC1)c1ccccc1NC(=O)C[NH+]1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C23H29N3O4/c1-28-21-13-17-7-8-25(15-18(17)14-22(21)29-2)16-23(27)24-19-5-3-4-6-20(19)26-9-11-30-12-10-26/h3-6,13-14H,7-12,15-16H2,1-2H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -3.73189  SlogP: 1.38647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835116  Sterimol/B1: 3.33053  Sterimol/B2: 4.27802  Sterimol/B3: 5.63457
  Sterimol/B4: 6.35779  Sterimol/L: 18.8562 
 
 Surface and Volume Properties
  Accessible surface: 714.524  Positive charged surface: 570.78  Negative charged surface: 143.743  Volume: 412.125
  Hydrophobic surface: 633.053  Hydrophilic surface: 81.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01353271
ENAMINE-ZINC03290976