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PUBCHEM-ZINC06493425

 MMsINC code: MMs03766494
Type: Neutral
Formula: C18H25N2O2+
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(=CC1=[N+]1CCOCC1)C
InChI:   InChI=1/C18H25N2O2/c1-4-19(5-2)15-6-7-16-14(3)12-18(22-17(16)13-15)20-8-10-21-11-9-20/h6-7,12-13H,4-5,8-11H2,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.41 g/mol  logS: -3.9391  SlogP: 2.7697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582454  Sterimol/B1: 2.80353  Sterimol/B2: 3.8034  Sterimol/B3: 5.21842
  Sterimol/B4: 6.15656  Sterimol/L: 15.4452 
 
 Surface and Volume Properties
  Accessible surface: 557.514  Positive charged surface: 428.095  Negative charged surface: 129.419  Volume: 314
  Hydrophobic surface: 474.76  Hydrophilic surface: 82.754
 
 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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Ions/Tautomers related molecules: no related molecules available.