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PUBCHEM-ZINC05933396

 MMsINC code: MMs03451297
Type: Ionized
Formula: C27H30NO2+
SMILES:   O1C(OCC1C1[NH+](CCCC1)Cc1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H29NO2/c1-4-12-22(13-5-1)20-28-19-11-10-18-25(28)26-21-29-27(30-26,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25-26H,10-11,18-21H2/p+1/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.542 g/mol  logS: -6.01197  SlogP: 4.5186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171549  Sterimol/B1: 3.50728  Sterimol/B2: 4.43238  Sterimol/B3: 6.34793
  Sterimol/B4: 7.51775  Sterimol/L: 15.961 
 
 Surface and Volume Properties
  Accessible surface: 698.203  Positive charged surface: 449.047  Negative charged surface: 249.156  Volume: 422.875
  Hydrophobic surface: 684.722  Hydrophilic surface: 13.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03451296
PUBCHEM-ZINC05933396