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COMGENEX-ZINC06776844

 MMsINC code: MMs01209113
Type: Ionized
Formula: C24H28N3O4+
SMILES:   o1c(ccc1C[NH+]1CCn2c(ccc2)C1c1ccccc1OC)C(=O)N1CCOCC1
InChI:   InChI=1/C24H27N3O4/c1-29-21-7-3-2-5-19(21)23-20-6-4-10-25(20)11-12-27(23)17-18-8-9-22(31-18)24(28)26-13-15-30-16-14-26/h2-10,23H,11-17H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.505 g/mol  logS: -3.69322  SlogP: 2.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153389  Sterimol/B1: 2.48084  Sterimol/B2: 2.52641  Sterimol/B3: 7.56091
  Sterimol/B4: 9.10035  Sterimol/L: 16.8425 
 
 Surface and Volume Properties
  Accessible surface: 704.203  Positive charged surface: 508.664  Negative charged surface: 195.539  Volume: 414.375
  Hydrophobic surface: 621.664  Hydrophilic surface: 82.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01209112
COMGENEX-ZINC06776844