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PUBCHEM-ZINC05205823

 MMsINC code: MMs03223894
Type: Ionized
Formula: C19H23N2O+
SMILES:   O=C(NCC)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C19H22N2O/c1-2-20-19(22)17-9-7-15(8-10-17)13-21-12-11-16-5-3-4-6-18(16)14-21/h3-10H,2,11-14H2,1H3,(H,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.406 g/mol  logS: -3.65705  SlogP: 2.11027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630555  Sterimol/B1: 3.55483  Sterimol/B2: 3.94506  Sterimol/B3: 4.03056
  Sterimol/B4: 6.48671  Sterimol/L: 17.082 
 
 Surface and Volume Properties
  Accessible surface: 587.596  Positive charged surface: 397.833  Negative charged surface: 189.763  Volume: 312.625
  Hydrophobic surface: 500.052  Hydrophilic surface: 87.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03223893
PUBCHEM-ZINC05205823