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COMGENEX-ZINC06773684

 MMsINC code: MMs01205626
Type: Neutral
Formula: C24H28N3O3+
SMILES:   o1c(ccc1C[NH+]1CCn2c(ccc2)C1c1cc(ccc1)C)C(=O)N1CCOCC1
InChI:   InChI=1/C24H27N3O3/c1-18-4-2-5-19(16-18)23-21-6-3-9-25(21)10-11-27(23)17-20-7-8-22(30-20)24(28)26-12-14-29-15-13-26/h2-9,16,23H,10-15,17H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -4.11676  SlogP: 2.67832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313268  Sterimol/B1: 2.28054  Sterimol/B2: 4.12479  Sterimol/B3: 6.36004
  Sterimol/B4: 10.1054  Sterimol/L: 14.4874 
 
 Surface and Volume Properties
  Accessible surface: 657.57  Positive charged surface: 461.423  Negative charged surface: 196.147  Volume: 408
  Hydrophobic surface: 573.03  Hydrophilic surface: 84.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01205627
COMGENEX-ZINC06773684