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COMGENEX-ZINC06696281

 MMsINC code: MMs01188027
Type: Ionized
Formula: C24H25N2O5-
SMILES:   O1CC(N(C(=O)c2ccc(cc2)C)C12CCN(CC2)C(=O)c1cc(ccc1)C)C(=O)[O-
]
InChI:   InChI=1/C24H26N2O5/c1-16-6-8-18(9-7-16)22(28)26-20(23(29)30)15-31-24(26)10-12-25(13-11-24)21(27)19-5-3-4-17(2)14-19/h3-9,14,20H,10-13,15H2,1-2H3,(H,29,30)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.473 g/mol  logS: -5.36345  SlogP: 1.52684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112594  Sterimol/B1: 3.21442  Sterimol/B2: 4.42588  Sterimol/B3: 5.10782
  Sterimol/B4: 7.22138  Sterimol/L: 17.7339 
 
 Surface and Volume Properties
  Accessible surface: 668.98  Positive charged surface: 409.017  Negative charged surface: 259.963  Volume: 401.625
  Hydrophobic surface: 554.893  Hydrophilic surface: 114.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01188026
COMGENEX-ZINC06696281