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AURORAFEINCHEMIE-ZINC00485485

 MMsINC code: MMs00446914
Type: Ionized
Formula: C19H26N3O+
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)C[NH+]1CCCCC1C
InChI:   InChI=1/C19H25N3O/c1-14-6-4-5-10-21(14)13-19(23)22-11-9-18-16(12-22)15-7-2-3-8-17(15)20-18/h2-3,7-8,14,20H,4-6,9-13H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -3.00657  SlogP: 1.77627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949505  Sterimol/B1: 2.44745  Sterimol/B2: 3.08029  Sterimol/B3: 5.47186
  Sterimol/B4: 5.88228  Sterimol/L: 17.082 
 
 Surface and Volume Properties
  Accessible surface: 575.634  Positive charged surface: 424.73  Negative charged surface: 145.342  Volume: 325.75
  Hydrophobic surface: 494.472  Hydrophilic surface: 81.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00446913
AURORAFEINCHEMIE-ZINC00485485