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COMGENEX-ZINC06773655

 MMsINC code: MMs01205596
Type: Ionized
Formula: C24H25N2O5-
SMILES:   O1CC(N(C(=O)c2ccc(cc2)C)C12CCN(CC2)C(=O)c1ccc(cc1)C)C(=O)[O-
]
InChI:   InChI=1/C24H26N2O5/c1-16-3-7-18(8-4-16)21(27)25-13-11-24(12-14-25)26(20(15-31-24)23(29)30)22(28)19-9-5-17(2)6-10-19/h3-10,20H,11-15H2,1-2H3,(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)=91.2693 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: 0.118126  Sterimol/B1: 2.5505  Sterimol/B2: 4.21094  Sterimol/B3: 5.36481
  Sterimol/B4: 6.91466  Sterimol/L: 19.2272 
 
 Surface and Volume Properties
  Accessible surface: 669.917  Positive charged surface: 409.388  Negative charged surface: 260.529  Volume: 399.875
  Hydrophobic surface: 554.709  Hydrophilic surface: 115.208
 
 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:


MMs01205595
COMGENEX-ZINC06773655