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NCID-ZINC05438172

 MMsINC code: MMs02462391
Type: Ionized
Formula: C31H33N2O4+
SMILES:   O(C(=O)c1ccccc1)C1(CC[NH+](CC1)CCc1ccccc1)c1nccc2c1cc(OC)c(O
C)c2
InChI:   InChI=1/C31H32N2O4/c1-35-27-21-25-13-17-32-29(26(25)22-28(27)36-2)31(37-30(34)24-11-7-4-8-12-24)15-19-33(20-16-31)18-14-23-9-5-3-6-10-23/h3-13,17,21-22H,14-16,18-20H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.615 g/mol  logS: -6.66318  SlogP: 4.53717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871577  Sterimol/B1: 2.77804  Sterimol/B2: 4.58204  Sterimol/B3: 5.79688
  Sterimol/B4: 8.99487  Sterimol/L: 21.4368 
 
 Surface and Volume Properties
  Accessible surface: 792.123  Positive charged surface: 563.128  Negative charged surface: 223.151  Volume: 500
  Hydrophobic surface: 733.741  Hydrophilic surface: 58.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs02462390
NCID-ZINC05438172