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COMGENEX-ZINC06683463

 MMsINC code: MMs01181637
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O1c2cc(ccc2OC1)CN(Cc1cc2OCOc2cc1)C(=O)CC[NH+]1CCCCC1
InChI:   InChI=1/C24H28N2O5/c27-24(8-11-25-9-2-1-3-10-25)26(14-18-4-6-20-22(12-18)30-16-28-20)15-19-5-7-21-23(13-19)31-17-29-21/h4-7,12-13H,1-3,8-11,14-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -3.61269  SlogP: 2.6645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786579  Sterimol/B1: 3.4312  Sterimol/B2: 4.68333  Sterimol/B3: 4.97602
  Sterimol/B4: 9.70272  Sterimol/L: 16.9535 
 
 Surface and Volume Properties
  Accessible surface: 716.307  Positive charged surface: 529.812  Negative charged surface: 186.494  Volume: 412.625
  Hydrophobic surface: 557.997  Hydrophilic surface: 158.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01181636
COMGENEX-ZINC06683463