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CHEMBRIDGE-ZINC00278599

 MMsINC code: MMs00600403
Type: Ionized
Formula: C19H24NO+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C[NH+]1CCCCC1
InChI:   InChI=1/C19H23NO/c1-3-7-18(8-4-1)16-21-19-11-9-17(10-12-19)15-20-13-5-2-6-14-20/h1,3-4,7-12H,2,5-6,13-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.407 g/mol  logS: -3.80437  SlogP: 3.3672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507508  Sterimol/B1: 3.40445  Sterimol/B2: 3.41295  Sterimol/B3: 3.77403
  Sterimol/B4: 4.75182  Sterimol/L: 18.4219 
 
 Surface and Volume Properties
  Accessible surface: 575.75  Positive charged surface: 408.313  Negative charged surface: 167.438  Volume: 308
  Hydrophobic surface: 549.039  Hydrophilic surface: 26.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00600402
CHEMBRIDGE-ZINC00278599