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PUBCHEM-ZINC06444050

 MMsINC code: MMs03734850
Type: Ionized
Formula: C34H48N4O4+2
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccccc1C)c1ccc(OCC(O)C[NH+]2CCN(CC2)c
2ccccc2C)cc1
InChI:   InChI=1/C34H46N4O4/c1-27-7-3-5-9-33(27)37-19-15-35(16-20-37)23-29(39)25-41-31-11-13-32(14-12-31)42-26-30(40)24-36-17-21-38(22-18-36)34-10-6-4-8-28(34)2/h3-14,29-30,39-40H,15-26H2,1-2H3/p+2/t29-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.782 g/mol  logS: -4.88968  SlogP: 0.59304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148626  Sterimol/B1: 2.11229  Sterimol/B2: 3.19944  Sterimol/B3: 5.08984
  Sterimol/B4: 7.16327  Sterimol/L: 33.7422 
 
 Surface and Volume Properties
  Accessible surface: 996.88  Positive charged surface: 736.897  Negative charged surface: 259.982  Volume: 597.5
  Hydrophobic surface: 872.525  Hydrophilic surface: 124.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03734849
PUBCHEM-ZINC06444050