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CHEMDIV-ZINC06940650

 MMsINC code: MMs01066032
Type: Ionized
Formula: C24H37N3O4+2
SMILES:   O1c2c(c3c(oc(C(=O)NCCC[NH+]4CC[NH+](CC4)CC)c3C)cc2)C(O)CC1(C
)C
InChI:   InChI=1/C24H35N3O4/c1-5-26-11-13-27(14-12-26)10-6-9-25-23(29)22-16(2)20-18(30-22)7-8-19-21(20)17(28)15-24(3,4)31-19/h7-8,17,28H,5-6,9-15H2,1-4H3,(H,25,29)/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.577 g/mol  logS: -4.54098  SlogP: 0.35442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461131  Sterimol/B1: 2.11489  Sterimol/B2: 3.8985  Sterimol/B3: 4.7033
  Sterimol/B4: 8.31473  Sterimol/L: 21.9167 
 
 Surface and Volume Properties
  Accessible surface: 764.543  Positive charged surface: 606.391  Negative charged surface: 152.48  Volume: 439.375
  Hydrophobic surface: 581.061  Hydrophilic surface: 183.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs01066031
CHEMDIV-ZINC06940650