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PUBCHEM-ZINC05140820

 MMsINC code: MMs03212511
Type: Ionized
Formula: C24H27N2O4+
SMILES:   O1c2cc(ccc2OC1)Cc1ncc(c2c1cc(OC)c(OC)c2)C1[NH+](CCC1)C
InChI:   InChI=1/C24H26N2O4/c1-26-8-4-5-20(26)18-13-25-19(9-15-6-7-21-24(10-15)30-14-29-21)17-12-23(28-3)22(27-2)11-16(17)18/h6-7,10-13,20H,4-5,8-9,14H2,1-3H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.49 g/mol  logS: -4.41577  SlogP: 3.01657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166125  Sterimol/B1: 2.60321  Sterimol/B2: 4.64118  Sterimol/B3: 6.62607
  Sterimol/B4: 7.55577  Sterimol/L: 15.1519 
 
 Surface and Volume Properties
  Accessible surface: 669.183  Positive charged surface: 540.926  Negative charged surface: 121.871  Volume: 402.25
  Hydrophobic surface: 557.847  Hydrophilic surface: 111.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03212510
PUBCHEM-ZINC05140820