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CHEMSTAR-ZINC04045074

 MMsINC code: MMs01089314
Type: Ionized
Formula: C25H30N3O3+
SMILES:   o1nc(cc1\C=C\c1ccccc1OCC[NH+]1CCN(CC1)c1ccccc1OC)C
InChI:   InChI=1/C25H29N3O3/c1-20-19-22(31-26-20)12-11-21-7-3-5-9-24(21)30-18-17-27-13-15-28(16-14-27)23-8-4-6-10-25(23)29-2/h3-12,19H,13-18H2,1-2H3/p+1/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -4.58967  SlogP: 2.94592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119686  Sterimol/B1: 1.98932  Sterimol/B2: 4.77436  Sterimol/B3: 5.15635
  Sterimol/B4: 12.1744  Sterimol/L: 18.1955 
 
 Surface and Volume Properties
  Accessible surface: 745.089  Positive charged surface: 522.756  Negative charged surface: 222.333  Volume: 434.625
  Hydrophobic surface: 694.006  Hydrophilic surface: 51.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01089313
CHEMSTAR-ZINC04045074