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PUBCHEM-ZINC06256443

 MMsINC code: MMs03641924
Type: Ionized
Formula: C25H35N2O4+
SMILES:   O(C)c1cc(ccc1OC)C[NH+]1Cc2c(CC1C(=O)NCCCOC(C)C)cccc2
InChI:   InChI=1/C25H34N2O4/c1-18(2)31-13-7-12-26-25(28)22-15-20-8-5-6-9-21(20)17-27(22)16-19-10-11-23(29-3)24(14-19)30-4/h5-6,8-11,14,18,22H,7,12-13,15-17H2,1-4H3,(H,26,28)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.565 g/mol  logS: -4.45587  SlogP: 2.67767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676003  Sterimol/B1: 3.70684  Sterimol/B2: 3.8134  Sterimol/B3: 5.50171
  Sterimol/B4: 10.7882  Sterimol/L: 20.7075 
 
 Surface and Volume Properties
  Accessible surface: 798.811  Positive charged surface: 617.766  Negative charged surface: 181.044  Volume: 444.625
  Hydrophobic surface: 705.314  Hydrophilic surface: 93.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03641923
PUBCHEM-ZINC06256443