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CHEMBRIDGE-ZINC01227476

 MMsINC code: MMs00691248
Type: Ionized
Formula: C21H29N2O+
SMILES:   O(CC)c1ccc(cc1)C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C21H28N2O/c1-4-24-20-10-8-19(9-11-20)16-22-12-14-23(15-13-22)21-7-5-6-17(2)18(21)3/h5-11H,4,12-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.476 g/mol  logS: -4.11451  SlogP: 2.87364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642619  Sterimol/B1: 2.67724  Sterimol/B2: 3.41808  Sterimol/B3: 5.17094
  Sterimol/B4: 5.67735  Sterimol/L: 19.419 
 
 Surface and Volume Properties
  Accessible surface: 636.778  Positive charged surface: 461.126  Negative charged surface: 175.652  Volume: 358.25
  Hydrophobic surface: 578.917  Hydrophilic surface: 57.861
 
 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:


MMs00691247
CHEMBRIDGE-ZINC01227476