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CHEMBRIDGE-ZINC04756226

 MMsINC code: MMs00785561
Type: Ionized
Formula: C22H25N2O5+
SMILES:   o1c(ccc1C)C1N(CC[NH+]2CCOCC2)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C22H24N2O5/c1-15-7-8-17(29-15)19-18(20(25)16-5-3-2-4-6-16)21(26)22(27)24(19)10-9-23-11-13-28-14-12-23/h2-8,18-19H,9-14H2,1H3/p+1/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.451 g/mol  logS: -3.99088  SlogP: 0.55012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106338  Sterimol/B1: 2.33538  Sterimol/B2: 4.39035  Sterimol/B3: 4.39237
  Sterimol/B4: 8.86656  Sterimol/L: 16.9302 
 
 Surface and Volume Properties
  Accessible surface: 646.341  Positive charged surface: 450.477  Negative charged surface: 195.864  Volume: 378.75
  Hydrophobic surface: 535.563  Hydrophilic surface: 110.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00785557
CHEMBRIDGE-ZINC04756226